/8H2O/8h2O-solo/water CONF12

Title:	/8H2O/8h2O-solo/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495695
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	1.993771	1.225925	2.441224
H	1.768058	1.652804	1.589630
H	2.761959	0.684390	2.238248
H	-2.083503	-2.144188	0.162500
H	-2.485173	0.138539	-2.540658
O	-1.424617	1.320534	0.610548
H	-1.069792	0.584136	1.148171
O	-0.054531	-0.642646	2.096478
H	0.659658	-0.008835	2.311295
H	-1.653491	0.918456	-0.245663
H	0.300037	-1.144322	1.346478
O	-1.728220	-2.390040	-0.699854
H	-0.755171	-2.351782	-0.571055
O	-1.778868	0.046668	-1.893068
H	-1.852241	-0.867634	-1.536305
O	1.073956	2.175204	0.007592
H	1.099795	3.113026	-0.206845
H	0.128331	1.974101	0.208766
O	1.030272	0.209004	-2.041284
H	1.160730	0.938547	-1.409146
H	0.065260	0.192496	-2.176304
O	0.936335	-1.896344	-0.306607
H	1.613336	-2.550109	-0.509737
H	1.061697	-1.161558	-0.951557

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961547
O1	H2	0.978971
H4	O12	0.964533
H5	O14	0.962642
O6	H7	0.978377
O6	H10	0.973215
O8	H11	0.969483
O8	H9	0.978738
O12	H13	0.982282
O14	H15	0.984181
O16	H17	0.962373
O16	H18	0.987482
O19	H20	0.974090
O19	H21	0.974552
O22	H23	0.962809
O22	H24	0.985691

Solvation input


CPCM Dielectric	-0.06539342Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30188669	Eh
Nuclear Repulsion	498.13118043	Eh
Electronic Energy	-1108.43306711	Eh
One Electron Energy	-1833.48030680	Eh
Two Electron Energy	725.04723969	Eh
Potential Energy	-1216.75176829	Eh
Kinetic Energy	606.44988161	Eh
Virial Ratio	2.00635173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51881	0.05467	0.57347
y	-0.10699	-0.04545	-0.15245
z	-1.30867	-0.23268	-1.54135
μ [Debye]			4.19809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30188669	Eh
Dispersion correction	-0.00927993	Eh
Final Single Point Energy	-610.24028418	Eh
CPCM Dielectric	-0.06539342	Eh
Nuclear Repulsion	498.13118043	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	1.995028	1.228474	2.439632
H	1.767578	1.652420	1.587696
H	2.764528	0.687508	2.237744
H	-2.090933	-2.145911	0.155655
H	-2.488416	0.142340	-2.536789
O	-1.423876	1.319160	0.608411
H	-1.065323	0.582877	1.144060
O	-0.053620	-0.640747	2.094562
H	0.663574	-0.013275	2.315761
H	-1.653941	0.916010	-0.247625
H	0.304559	-1.144583	1.346752
O	-1.727749	-2.389537	-0.702550
H	-0.756942	-2.345664	-0.566677
O	-1.778083	0.046923	-1.894826
H	-1.850095	-0.869133	-1.540968
O	1.071605	2.172052	0.005640
H	1.096536	3.109904	-0.209381
H	0.127556	1.971484	0.217358
O	1.030193	0.206115	-2.038026
H	1.160612	0.938095	-1.408450
H	0.065601	0.193521	-2.175881
O	0.935875	-1.893895	-0.303933
H	1.611538	-2.548288	-0.506237
H	1.061791	-1.159484	-0.949066

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962046
O1	H2	0.978396
H4	O12	0.963209
H5	O14	0.962182
O6	H7	0.978567
O6	H10	0.973785
O8	H11	0.970238
O8	H9	0.978273
O12	H13	0.981250
O14	H15	0.984662
O16	H17	0.962508
O16	H18	0.988069
O19	H20	0.974253
O19	H21	0.974474
O22	H23	0.962121
O22	H24	0.985602

Solvation input


CPCM Dielectric	-0.06522997Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30203809	Eh
Nuclear Repulsion	498.39136045	Eh
Electronic Energy	-1108.69339854	Eh
One Electron Energy	-1834.00926534	Eh
Two Electron Energy	725.31586680	Eh
Potential Energy	-1216.75874797	Eh
Kinetic Energy	606.45670988	Eh
Virial Ratio	2.00634065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51563	0.05179	0.56742
y	-0.10760	-0.04725	-0.15485
z	-1.29338	-0.23383	-1.52721
μ [Debye]			4.15979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30203809	Eh
Dispersion correction	-0.00928803	Eh
Final Single Point Energy	-610.24032705	Eh
CPCM Dielectric	-0.06522997	Eh
Nuclear Repulsion	498.39136045	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	2.000350	1.231548	2.439155
H	1.767567	1.654032	1.588692
H	2.770694	0.691993	2.234732
H	-2.099234	-2.146416	0.146023
H	-2.492089	0.150119	-2.532320
O	-1.419155	1.313336	0.607777
H	-1.059795	0.575223	1.141409
O	-0.049273	-0.642966	2.094620
H	0.663207	-0.011696	2.317061
H	-1.651880	0.909784	-0.248421
H	0.313673	-1.142245	1.344707
O	-1.729071	-2.387040	-0.708486
H	-0.760286	-2.338992	-0.567663
O	-1.776843	0.048677	-1.897368
H	-1.852177	-0.867787	-1.543633
O	1.068243	2.167751	0.007520
H	1.091002	3.104711	-0.212006
H	0.121835	1.961438	0.207105
O	1.032254	0.203307	-2.031544
H	1.159015	0.936104	-1.401417
H	0.068146	0.191391	-2.172619
O	0.933351	-1.887905	-0.298218
H	1.607941	-2.543386	-0.497180
H	1.060135	-1.154618	-0.945011

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962465
O1	H2	0.977736
H4	O12	0.961824
H5	O14	0.961786
O6	H7	0.979139
O6	H10	0.974726
O8	H11	0.971277
O8	H9	0.977553
O12	H13	0.980145
O14	H15	0.985246
O16	H17	0.962603
O16	H18	0.988983
O19	H20	0.974741
O19	H21	0.974448
O22	H23	0.961412
O22	H24	0.985964

Solvation input


CPCM Dielectric	-0.06528176Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30226438	Eh
Nuclear Repulsion	498.82856887	Eh
Electronic Energy	-1109.13083325	Eh
One Electron Energy	-1834.86955633	Eh
Two Electron Energy	725.73872308	Eh
Potential Energy	-1216.76309390	Eh
Kinetic Energy	606.46082951	Eh
Virial Ratio	2.00633418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48946	0.04520	0.53466
y	-0.10301	-0.05009	-0.15311
z	-1.30469	-0.23817	-1.54286
μ [Debye]			4.16863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30226438	Eh
Dispersion correction	-0.00930799	Eh
Final Single Point Energy	-610.24035565	Eh
CPCM Dielectric	-0.06528176	Eh
Nuclear Repulsion	498.82856887	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	2.003959	1.235394	2.437887
H	1.770055	1.654553	1.585934
H	2.774201	0.695469	2.234957
H	-2.104064	-2.146747	0.140632
H	-2.493989	0.154401	-2.531509
O	-1.416906	1.309047	0.606594
H	-1.058852	0.571080	1.141798
O	-0.046456	-0.643088	2.093737
H	0.666508	-0.012408	2.315704
H	-1.648291	0.904769	-0.249713
H	0.315928	-1.142388	1.343288
O	-1.730714	-2.385278	-0.713439
H	-0.762140	-2.338391	-0.570093
O	-1.777401	0.050476	-1.898346
H	-1.852920	-0.866763	-1.546550
O	1.064881	2.164673	0.005116
H	1.087141	3.101519	-0.214538
H	0.119383	1.959023	0.212330
O	1.033171	0.201296	-2.028073
H	1.159138	0.934446	-1.397770
H	0.069278	0.190464	-2.170957
O	0.930917	-1.884261	-0.293355
H	1.606168	-2.540018	-0.489947
H	1.058621	-1.150912	-0.940735

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962275
O1	H2	0.977870
H4	O12	0.962146
H5	O14	0.961870
O6	H7	0.979409
O6	H10	0.974803
O8	H11	0.971492
O8	H9	0.977417
O12	H13	0.980246
O14	H15	0.985287
O16	H17	0.962509
O16	H18	0.989543
O19	H20	0.975017
O19	H21	0.974486
O22	H23	0.961577
O22	H24	0.986514

Solvation input


CPCM Dielectric	-0.06519932Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30233963	Eh
Nuclear Repulsion	499.08961046	Eh
Electronic Energy	-1109.39195009	Eh
One Electron Energy	-1835.39680555	Eh
Two Electron Energy	726.00485547	Eh
Potential Energy	-1216.76234946	Eh
Kinetic Energy	606.46000983	Eh
Virial Ratio	2.00633567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48549	0.04235	0.52784
y	-0.10689	-0.05165	-0.15854
z	-1.29633	-0.23960	-1.53593
μ [Debye]			4.14775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30233963	Eh
Dispersion correction	-0.0093187	Eh
Final Single Point Energy	-610.24029855	Eh
CPCM Dielectric	-0.06519932	Eh
Nuclear Repulsion	499.08961046	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	2.008745	1.237763	2.437356
H	1.771708	1.660471	1.587405
H	2.779043	0.700508	2.229826
H	-2.112557	-2.148186	0.132809
H	-2.495554	0.158801	-2.531573
O	-1.415318	1.303473	0.605810
H	-1.053770	0.565888	1.139302
O	-0.042685	-0.643181	2.090694
H	0.671661	-0.015429	2.317529
H	-1.648343	0.901386	-0.250756
H	0.321613	-1.143248	1.341742
O	-1.733552	-2.385113	-0.720627
H	-0.765015	-2.337319	-0.571669
O	-1.778869	0.052924	-1.898414
H	-1.853674	-0.865435	-1.549813
O	1.062455	2.162028	0.005033
H	1.082358	3.098119	-0.217465
H	0.116785	1.954194	0.212163
O	1.034508	0.199509	-2.022016
H	1.159630	0.935078	-1.393837
H	0.071300	0.190451	-2.169887
O	0.927469	-1.880854	-0.285802
H	1.603404	-2.537436	-0.480101
H	1.056288	-1.148040	-0.934703

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961806
O1	H2	0.978410
H4	O12	0.963396
H5	O14	0.962153
O6	H7	0.979470
O6	H10	0.974515
O8	H11	0.971447
O8	H9	0.977659
O12	H13	0.981090
O14	H15	0.985140
O16	H17	0.962376
O16	H18	0.990146
O19	H20	0.975359
O19	H21	0.974535
O22	H23	0.962154
O22	H24	0.987260

Solvation input


CPCM Dielectric	-0.06513847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30258091	Eh
Nuclear Repulsion	499.34492504	Eh
Electronic Energy	-1109.64750595	Eh
One Electron Energy	-1835.92190533	Eh
Two Electron Energy	726.27439938	Eh
Potential Energy	-1216.75665201	Eh
Kinetic Energy	606.45407109	Eh
Virial Ratio	2.00634592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48225	0.04125	0.52349
y	-0.10263	-0.05553	-0.15816
z	-1.30106	-0.24450	-1.54556
μ [Debye]			4.16716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30258091	Eh
Dispersion correction	-0.00932838	Eh
Final Single Point Energy	-610.24039188	Eh
CPCM Dielectric	-0.06513847	Eh
Nuclear Repulsion	499.34492504	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	2.013737	1.243279	2.436154
H	1.774478	1.659970	1.583747
H	2.783894	0.705458	2.229899
H	-2.121257	-2.151819	0.123299
H	-2.499259	0.166089	-2.528788
O	-1.412981	1.296746	0.605923
H	-1.050589	0.559628	1.139861
O	-0.036881	-0.644594	2.090215
H	0.674444	-0.013346	2.316332
H	-1.646323	0.895948	-0.251166
H	0.327468	-1.141714	1.338823
O	-1.736421	-2.385476	-0.728790
H	-0.768774	-2.336296	-0.572857
O	-1.778717	0.054711	-1.900567
H	-1.855708	-0.864248	-1.554046
O	1.060039	2.161118	0.004015
H	1.076463	3.096608	-0.221203
H	0.115127	1.950754	0.214169
O	1.036917	0.198079	-2.016180
H	1.159754	0.934381	-1.387947
H	0.074719	0.190072	-2.169883
O	0.922437	-1.878516	-0.279840
H	1.600899	-2.534329	-0.468683
H	1.054179	-1.146156	-0.929424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961735
O1	H2	0.978506
H4	O12	0.963717
H5	O14	0.962418
O6	H7	0.979674
O6	H10	0.974520
O8	H11	0.971838
O8	H9	0.977541
O12	H13	0.981364
O14	H15	0.985135
O16	H17	0.962359
O16	H18	0.990594
O19	H20	0.975657
O19	H21	0.974430
O22	H23	0.962322
O22	H24	0.987758

Solvation input


CPCM Dielectric	-0.06519319Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30270528	Eh
Nuclear Repulsion	499.51842328	Eh
Electronic Energy	-1109.82112856	Eh
One Electron Energy	-1836.26978002	Eh
Two Electron Energy	726.44865146	Eh
Potential Energy	-1216.75496190	Eh
Kinetic Energy	606.45225662	Eh
Virial Ratio	2.00634914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46883	0.04033	0.50916
y	-0.09963	-0.05780	-0.15743
z	-1.29826	-0.24917	-1.54742
μ [Debye]			4.15997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30270528	Eh
Dispersion correction	-0.00933658	Eh
Final Single Point Energy	-610.24040656	Eh
CPCM Dielectric	-0.06519319	Eh
Nuclear Repulsion	499.51842328	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF12_orca
O	2.013737	1.243279	2.436154
H	1.774478	1.659970	1.583747
H	2.783894	0.705458	2.229899
H	-2.121257	-2.151819	0.123299
H	-2.499259	0.166089	-2.528788
O	-1.412981	1.296746	0.605923
H	-1.050589	0.559628	1.139861
O	-0.036881	-0.644594	2.090215
H	0.674444	-0.013346	2.316332
H	-1.646323	0.895948	-0.251166
H	0.327468	-1.141714	1.338823
O	-1.736421	-2.385476	-0.728790
H	-0.768774	-2.336296	-0.572857
O	-1.778717	0.054711	-1.900567
H	-1.855708	-0.864248	-1.554046
O	1.060039	2.161118	0.004015
H	1.076463	3.096608	-0.221203
H	0.115127	1.950754	0.214169
O	1.036917	0.198079	-2.016180
H	1.159754	0.934381	-1.387947
H	0.074719	0.190072	-2.169883
O	0.922437	-1.878516	-0.279840
H	1.600899	-2.534329	-0.468683
H	1.054179	-1.146156	-0.929424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961735
O1	H2	0.978506
H4	O12	0.963717
H5	O14	0.962418
O6	H7	0.979674
O6	H10	0.974520
O8	H11	0.971838
O8	H9	0.977541
O12	H13	0.981364
O14	H15	0.985135
O16	H17	0.962359
O16	H18	0.990594
O19	H20	0.975657
O19	H21	0.974430
O22	H23	0.962322
O22	H24	0.987758

Solvation input


CPCM Dielectric	-0.06519481Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-610.30271449	Eh
Nuclear Repulsion	499.51842328	Eh
Electronic Energy	-1109.82113777	Eh
One Electron Energy	-1836.27044101	Eh
Two Electron Energy	726.44930324	Eh
Potential Energy	-1216.75569509	Eh
Kinetic Energy	606.45298060	Eh
Virial Ratio	2.00634795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46883	0.04032	0.50915
y	-0.09963	-0.05802	-0.15765
z	-1.29826	-0.24940	-1.54766
μ [Debye]			4.16059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30271449	Eh
Dispersion correction	-0.00933658	Eh
Final Single Point Energy	-610.24041577	Eh
CPCM Dielectric	-0.06519481	Eh
Nuclear Repulsion	499.51842328	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances