/15H2O/15-agua/water CONF98

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF98_orca
O	1.670534	2.247561	-0.780444
H	-1.574720	3.429091	0.414080
H	-0.280045	4.748025	-0.684383
O	3.867926	-0.906966	0.458115
H	3.360443	-0.269510	0.993794
O	3.224001	0.061578	-2.103287
H	2.792354	0.866491	-1.774229
H	3.767260	-0.569267	-0.453703
H	2.496820	-0.565195	-2.213458
O	-2.446611	2.988382	0.560300
H	-3.074638	3.701098	0.723258
O	-0.083684	4.214750	0.092567
H	0.566049	3.551724	-0.222401
O	-2.827056	1.183989	-1.521961
H	-2.789870	1.886357	-0.844002
H	-3.187388	0.408970	-1.050557
O	-1.686504	-2.978880	-0.523934
H	-1.057463	-2.656073	-1.185413
H	-1.151917	-3.032539	0.292447
O	-2.660796	0.648395	2.113877
H	-2.607056	1.501175	1.643763
H	-3.042407	0.035715	1.458856
O	-3.492416	-1.045664	0.011601
H	-4.356021	-1.468046	-0.028695
H	-2.833855	-1.753378	-0.191919
O	2.210166	-3.033157	0.026543
H	2.815116	-2.286690	0.242844
H	1.768300	-2.751083	-0.789074
O	-0.278734	0.387673	-1.085494
H	-1.192673	0.685903	-1.312779
H	-0.300306	0.148937	-0.130538
O	0.076142	-2.867208	1.602660
H	0.154475	-3.421797	2.385652
H	0.918644	-2.978464	1.089258
O	-0.137494	-0.157308	1.598064
H	-0.099888	-1.132234	1.700128
H	-1.031686	0.131690	1.899343
O	0.656336	-1.874252	-2.142131
H	0.279820	-1.018938	-1.821808
H	0.493475	-1.893769	-3.091653
O	2.264078	1.025193	1.684660
H	2.431859	1.507705	2.500468
H	0.932113	1.629308	-0.981909
H	1.369277	0.624764	1.776996
H	1.983665	1.939647	0.092355

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	H45	0.977057
O1	H43	0.983916
H2	O10	0.987825
H3	O12	0.962596
O4	H8	0.977541
O4	H5	0.975111
O6	H9	0.966320
O6	H7	0.970816
O10	H11	0.963814
O12	H13	0.980286
O14	H15	0.976899
O14	H16	0.976071
O17	H18	0.968221
O17	H19	0.977313
O20	H21	0.975258
O20	H22	0.974708
O23	H24	0.962208
O23	H25	0.987918
O26	H27	0.984867
O26	H28	0.969558
O29	H30	0.987868
O29	H31	0.984582
O32	H34	0.992859
O32	H33	0.962695
O35	H37	0.986848
O35	H36	0.980975
O38	H39	0.987893
O38	H40	0.963585
O41	H42	0.962554
O41	H44	0.984651

Solvation input


CPCM Dielectric	-0.09836475Eh
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	-1144.34695486	Eh
Nuclear Repulsion	1466.31212273	Eh
Electronic Energy	-2610.65907758	Eh
One Electron Energy	-4501.59277761	Eh
Two Electron Energy	1890.93370003	Eh
Potential Energy	-2281.39310935	Eh
Kinetic Energy	1137.04615449	Eh
Virial Ratio	2.00642085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63195	-0.31760	-2.94955
y	1.00836	0.11714	1.12550
z	0.37827	0.22459	0.60285
μ [Debye]			8.16944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34695486	Eh
Dispersion correction	-0.02109983	Eh
Final Single Point Energy	-1144.22010139	Eh
CPCM Dielectric	-0.09836475	Eh
Nuclear Repulsion	1466.31212273	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF98_orca
O	1.668131	2.246850	-0.780363
H	-1.575783	3.429003	0.415148
H	-0.276113	4.750513	-0.682641
O	3.868168	-0.907670	0.457838
H	3.361385	-0.270390	0.994326
O	3.226358	0.062893	-2.102842
H	2.793245	0.865547	-1.772253
H	3.768351	-0.567855	-0.452664
H	2.499787	-0.563889	-2.215445
O	-2.447611	2.988608	0.561475
H	-3.076568	3.700355	0.715922
O	-0.086144	4.213058	0.092720
H	0.564818	3.550787	-0.222081
O	-2.823839	1.182142	-1.519953
H	-2.789806	1.885219	-0.842214
H	-3.188983	0.409023	-1.048194
O	-1.690111	-2.976017	-0.521616
H	-1.061044	-2.658161	-1.185070
H	-1.151919	-3.033560	0.291864
O	-2.658728	0.648780	2.114707
H	-2.607099	1.501586	1.644129
H	-3.044555	0.037053	1.460638
O	-3.494090	-1.043448	0.014384
H	-4.355731	-1.469064	-0.027694
H	-2.832727	-1.747948	-0.192446
O	2.209017	-3.031539	0.026626
H	2.814544	-2.285764	0.242605
H	1.766460	-2.748215	-0.788443
O	-0.276905	0.384587	-1.086856
H	-1.191239	0.682546	-1.312351
H	-0.297411	0.146673	-0.131573
O	0.077460	-2.865378	1.601223
H	0.154682	-3.421681	2.382685
H	0.919240	-2.977849	1.086755
O	-0.137359	-0.156519	1.596188
H	-0.098757	-1.131316	1.699351
H	-1.031574	0.131967	1.897851
O	0.647878	-1.879954	-2.140362
H	0.285302	-1.016855	-1.825142
H	0.501646	-1.894631	-3.091648
O	2.264141	1.025139	1.683280
H	2.432745	1.504368	2.500252
H	0.927469	1.630308	-0.979563
H	1.369412	0.625044	1.776247
H	1.979469	1.939347	0.093072

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	H45	0.976923
O1	H43	0.984065
H2	O10	0.987645
H3	O12	0.962357
O4	H8	0.976960
O4	H5	0.975077
O6	H9	0.966147
O6	H7	0.970118
O10	H11	0.962302
O12	H13	0.980538
O14	H15	0.977142
O14	H16	0.976524
O17	H18	0.967951
O17	H19	0.977093
O20	H21	0.975391
O20	H22	0.975130
O23	H24	0.961948
O23	H25	0.988180
O26	H27	0.984627
O26	H28	0.969777
O29	H30	0.987742
O29	H31	0.984677
O32	H34	0.992935
O32	H33	0.962351
O35	H37	0.986836
O35	H36	0.981000
O38	H39	0.987808
O38	H40	0.962572
O41	H42	0.962045
O41	H44	0.984509

Solvation input


CPCM Dielectric	-0.09810719Eh
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	-1144.34698863	Eh
Nuclear Repulsion	1466.65006016	Eh
Electronic Energy	-2610.99704878	Eh
One Electron Energy	-4502.28001168	Eh
Two Electron Energy	1891.28296290	Eh
Potential Energy	-2281.40799681	Eh
Kinetic Energy	1137.06100818	Eh
Virial Ratio	2.00640773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60819	-0.31246	-2.92065
y	1.01473	0.11921	1.13394
z	0.36501	0.22213	0.58714
μ [Debye]			8.10221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34698863	Eh
Dispersion correction	-0.02110773	Eh
Final Single Point Energy	-1144.2201024	Eh
CPCM Dielectric	-0.09810719	Eh
Nuclear Repulsion	1466.65006016	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF98_orca
O	1.668131	2.246850	-0.780363
H	-1.575783	3.429003	0.415148
H	-0.276113	4.750513	-0.682641
O	3.868168	-0.907670	0.457838
H	3.361385	-0.270390	0.994326
O	3.226358	0.062893	-2.102842
H	2.793245	0.865547	-1.772253
H	3.768351	-0.567855	-0.452664
H	2.499787	-0.563889	-2.215445
O	-2.447611	2.988608	0.561475
H	-3.076568	3.700355	0.715922
O	-0.086144	4.213058	0.092720
H	0.564818	3.550787	-0.222081
O	-2.823839	1.182142	-1.519953
H	-2.789806	1.885219	-0.842214
H	-3.188983	0.409023	-1.048194
O	-1.690111	-2.976017	-0.521616
H	-1.061044	-2.658161	-1.185070
H	-1.151919	-3.033560	0.291864
O	-2.658728	0.648780	2.114707
H	-2.607099	1.501586	1.644129
H	-3.044555	0.037053	1.460638
O	-3.494090	-1.043448	0.014384
H	-4.355731	-1.469064	-0.027694
H	-2.832727	-1.747948	-0.192446
O	2.209017	-3.031539	0.026626
H	2.814544	-2.285764	0.242605
H	1.766460	-2.748215	-0.788443
O	-0.276905	0.384587	-1.086856
H	-1.191239	0.682546	-1.312351
H	-0.297411	0.146673	-0.131573
O	0.077460	-2.865378	1.601223
H	0.154682	-3.421681	2.382685
H	0.919240	-2.977849	1.086755
O	-0.137359	-0.156519	1.596188
H	-0.098757	-1.131316	1.699351
H	-1.031574	0.131967	1.897851
O	0.647878	-1.879954	-2.140362
H	0.285302	-1.016855	-1.825142
H	0.501646	-1.894631	-3.091648
O	2.264141	1.025139	1.683280
H	2.432745	1.504368	2.500252
H	0.927469	1.630308	-0.979563
H	1.369412	0.625044	1.776247
H	1.979469	1.939347	0.093072

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	H45	0.976923
O1	H43	0.984065
H2	O10	0.987645
H3	O12	0.962357
O4	H8	0.976960
O4	H5	0.975077
O6	H9	0.966147
O6	H7	0.970118
O10	H11	0.962302
O12	H13	0.980538
O14	H15	0.977142
O14	H16	0.976524
O17	H18	0.967951
O17	H19	0.977093
O20	H21	0.975391
O20	H22	0.975130
O23	H24	0.961948
O23	H25	0.988180
O26	H27	0.984627
O26	H28	0.969777
O29	H30	0.987742
O29	H31	0.984677
O32	H34	0.992935
O32	H33	0.962351
O35	H37	0.986836
O35	H36	0.981000
O38	H39	0.987808
O38	H40	0.962572
O41	H42	0.962045
O41	H44	0.984509

Solvation input


CPCM Dielectric	-0.09810848Eh
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	-1144.34695728	Eh
Nuclear Repulsion	1466.65006016	Eh
Electronic Energy	-2610.99701743	Eh
One Electron Energy	-4502.27850460	Eh
Two Electron Energy	1891.28148717	Eh
Potential Energy	-2281.40604365	Eh
Kinetic Energy	1137.05908638	Eh
Virial Ratio	2.00640940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60819	-0.31245	-2.92064
y	1.01473	0.11938	1.13411
z	0.36501	0.22208	0.58709
μ [Debye]			8.10232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34695728	Eh
Dispersion correction	-0.02110773	Eh
Final Single Point Energy	-1144.22007105	Eh
CPCM Dielectric	-0.09810848	Eh
Nuclear Repulsion	1466.65006016	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496853
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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