/15H2O/14H2O/water CONF274

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF274_orca
O	0.210745	-1.657781	-1.993166
H	1.321195	-2.201017	1.184586
H	4.512882	-0.306868	0.672717
O	-2.400830	-2.006112	-1.391095
H	-2.839231	-2.800085	-1.713894
O	0.679793	0.896337	1.264781
H	0.616980	0.876455	0.284086
H	-2.256099	-2.152350	-0.415407
H	1.495885	1.410068	1.444010
O	0.629511	-1.814691	1.757003
H	0.702501	-0.848582	1.623635
O	4.325030	-0.626461	-0.215413
H	3.887549	0.129626	-0.653518
O	2.996046	2.403099	1.422288
H	3.133600	2.247802	0.467586
H	2.665736	3.305524	1.476230
O	-3.865343	0.345849	-1.052891
H	-3.417943	-0.486915	-1.298502
H	-3.840046	0.329893	-0.077910
O	2.736762	-2.797858	0.249626
H	3.276871	-2.001314	0.051423
H	2.485318	-3.146242	-0.610334
O	-3.284343	0.205381	1.698144
H	-3.916661	0.345192	2.409180
H	-2.689903	0.996283	1.699076
O	-1.941054	2.204298	-1.335906
H	-2.666093	1.531108	-1.305997
H	-2.232897	2.882139	-1.953142
O	-1.647138	2.326010	1.498359
H	-0.782357	1.863469	1.519241
H	-1.793966	2.481388	0.548983
O	-1.993923	-2.239555	1.205459
H	-1.030976	-2.112773	1.368428
H	-2.414397	-1.406285	1.488022
O	3.098245	1.634259	-1.234810
H	3.446871	2.135138	-1.978423
H	2.148682	1.472980	-1.425938
O	0.493081	0.976451	-1.490147
H	0.345432	0.035387	-1.740998
H	-0.745118	-1.834082	-1.852584
H	-0.372015	1.434468	-1.552169
H	0.622533	-1.946513	-1.172615

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	H40	0.982099
O1	H42	0.962413
H2	O10	0.977413
H3	O12	0.962394
O4	H8	0.997146
O4	H5	0.962698
O6	H7	0.982906
O6	H9	0.980841
O10	H11	0.977999
O12	H13	0.977238
O14	H15	0.976982
O14	H16	0.962489
O17	H19	0.975440
O17	H18	0.976723
O20	H21	0.982591
O20	H22	0.961315
O23	H25	0.989387
O23	H24	0.961741
O26	H28	0.962092
O26	H27	0.989829
O29	H31	0.973147
O29	H30	0.980931
O32	H33	0.984835
O32	H34	0.975182
O35	H36	0.961967
O35	H37	0.981942
O38	H39	0.985052
O38	H41	0.980825

Solvation input


CPCM Dielectric	-0.10069203Eh
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	-1068.04776628	Eh
Nuclear Repulsion	1276.95041784	Eh
Electronic Energy	-2344.99818412	Eh
One Electron Energy	-4019.00793602	Eh
Two Electron Energy	1674.00975189	Eh
Potential Energy	-2129.35395622	Eh
Kinetic Energy	1061.30618994	Eh
Virial Ratio	2.00635215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34029	0.28411	-0.05619
y	2.11040	0.35246	2.46286
z	-1.89669	-0.41744	-2.31413
μ [Debye]			8.59114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04776628	Eh
Dispersion correction	-0.01826501	Eh
Final Single Point Energy	-1067.933697	Eh
CPCM Dielectric	-0.10069203	Eh
Nuclear Repulsion	1276.95041784	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF274_orca
O	0.213239	-1.657929	-1.990161
H	1.319652	-2.198013	1.179486
H	4.515852	-0.308829	0.668661
O	-2.399481	-2.007473	-1.391292
H	-2.836639	-2.801869	-1.714581
O	0.678763	0.896925	1.265974
H	0.615591	0.878108	0.285161
H	-2.259512	-2.152345	-0.414558
H	1.496220	1.409207	1.444269
O	0.628365	-1.813543	1.754581
H	0.701735	-0.847064	1.624043
O	4.324382	-0.627115	-0.219088
H	3.886758	0.130402	-0.654881
O	2.996916	2.400502	1.423195
H	3.132793	2.247180	0.467823
H	2.665762	3.302217	1.478241
O	-3.863770	0.344733	-1.053433
H	-3.415676	-0.487941	-1.298289
H	-3.838983	0.328654	-0.078362
O	2.736249	-2.795640	0.250605
H	3.277669	-2.001064	0.047572
H	2.490401	-3.153244	-0.607509
O	-3.284584	0.206118	1.698193
H	-3.917598	0.347142	2.408388
H	-2.690489	0.997292	1.699050
O	-1.941187	2.204171	-1.335775
H	-2.665746	1.530389	-1.305761
H	-2.233329	2.881380	-1.953578
O	-1.648075	2.327459	1.498640
H	-0.783419	1.864709	1.520233
H	-1.794100	2.481318	0.548856
O	-1.995100	-2.239255	1.204887
H	-1.031983	-2.112811	1.367446
H	-2.414997	-1.405524	1.487477
O	3.097271	1.634648	-1.234942
H	3.446182	2.134783	-1.978966
H	2.147507	1.473789	-1.425686
O	0.493042	0.977533	-1.489155
H	0.346385	0.035308	-1.737891
H	-0.744283	-1.830499	-1.851745
H	-0.372577	1.434617	-1.551958
H	0.621704	-1.945311	-1.167172

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	H40	0.982745
O1	H42	0.962675
H2	O10	0.977972
H3	O12	0.962323
O4	H8	0.997291
O4	H5	0.962646
O6	H7	0.983025
O6	H9	0.981049
O10	H11	0.978011
O12	H13	0.977375
O14	H15	0.977091
O14	H16	0.962176
O17	H19	0.975519
O17	H18	0.976775
O20	H21	0.982705
O20	H22	0.961604
O23	H25	0.989397
O23	H24	0.961754
O26	H28	0.962102
O26	H27	0.989883
O29	H31	0.973183
O29	H30	0.980935
O32	H33	0.984890
O32	H34	0.975335
O35	H36	0.962001
O35	H37	0.981993
O38	H39	0.985477
O38	H41	0.980901

Solvation input


CPCM Dielectric	-0.10062544Eh
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	-1068.04781419	Eh
Nuclear Repulsion	1277.10986097	Eh
Electronic Energy	-2345.15767516	Eh
One Electron Energy	-4019.33234665	Eh
Two Electron Energy	1674.17467149	Eh
Potential Energy	-2129.34870620	Eh
Kinetic Energy	1061.30089201	Eh
Virial Ratio	2.00635722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33892	0.28441	-0.05451
y	2.10564	0.35212	2.45775
z	-1.89669	-0.41690	-2.31359
μ [Debye]			8.58067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04781419	Eh
Dispersion correction	-0.01827071	Eh
Final Single Point Energy	-1067.93368704	Eh
CPCM Dielectric	-0.10062544	Eh
Nuclear Repulsion	1277.10986097	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF274_orca
O	0.216264	-1.655145	-1.982178
H	1.318496	-2.196439	1.174641
H	4.520803	-0.312770	0.658197
O	-2.397956	-2.008758	-1.391840
H	-2.832226	-2.804780	-1.714960
O	0.675807	0.898339	1.268989
H	0.613626	0.881118	0.287915
H	-2.255778	-2.154358	-0.415213
H	1.494913	1.408803	1.446731
O	0.625438	-1.811411	1.748800
H	0.700992	-0.844934	1.618578
O	4.323919	-0.629278	-0.228942
H	3.885316	0.130104	-0.661145
O	2.997557	2.393832	1.425720
H	3.133702	2.242670	0.469848
H	2.666814	3.295369	1.480721
O	-3.860642	0.342739	-1.054500
H	-3.412572	-0.490302	-1.298454
H	-3.836362	0.326280	-0.079313
O	2.736988	-2.793331	0.252091
H	3.276644	-1.997962	0.045805
H	2.494254	-3.157182	-0.604583
O	-3.285745	0.208132	1.697975
H	-3.919663	0.351345	2.406982
H	-2.691808	0.999439	1.698947
O	-1.941507	2.203649	-1.335431
H	-2.664993	1.528489	-1.305794
H	-2.234076	2.879776	-1.954249
O	-1.650707	2.330757	1.499019
H	-0.785816	1.868550	1.521645
H	-1.795230	2.482813	0.548616
O	-1.998544	-2.238182	1.203416
H	-1.035214	-2.111134	1.365304
H	-2.418362	-1.404198	1.486049
O	3.095191	1.635077	-1.234948
H	3.444193	2.134593	-1.979393
H	2.145027	1.474569	-1.424919
O	0.492702	0.980041	-1.485802
H	0.347585	0.036526	-1.732687
H	-0.741266	-1.831462	-1.843217
H	-0.373449	1.436201	-1.550109
H	0.626580	-1.944471	-1.160318

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	H40	0.983495
O1	H42	0.963080
H2	O10	0.978895
H3	O12	0.962266
O4	H8	0.997604
O4	H5	0.962626
O6	H7	0.983193
O6	H9	0.981377
O10	H11	0.978133
O12	H13	0.977667
O14	H15	0.977280
O14	H16	0.961865
O17	H19	0.975628
O17	H18	0.976851
O20	H21	0.983054
O20	H22	0.961872
O23	H25	0.989408
O23	H24	0.961797
O26	H28	0.962123
O26	H27	0.990026
O29	H31	0.973280
O29	H30	0.980910
O32	H33	0.985065
O32	H34	0.975530
O35	H36	0.962038
O35	H37	0.982173
O38	H39	0.986018
O38	H41	0.981038

Solvation input


CPCM Dielectric	-0.10060234Eh
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	-1068.04796963	Eh
Nuclear Repulsion	1277.51161217	Eh
Electronic Energy	-2345.55958180	Eh
One Electron Energy	-4020.14307204	Eh
Two Electron Energy	1674.58349023	Eh
Potential Energy	-2129.34423279	Eh
Kinetic Energy	1061.29626316	Eh
Virial Ratio	2.00636175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32079	0.28369	-0.03710
y	2.09233	0.35147	2.44380
z	-1.89704	-0.41539	-2.31243
μ [Debye]			8.55226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04796963	Eh
Dispersion correction	-0.01828523	Eh
Final Single Point Energy	-1067.93370637	Eh
CPCM Dielectric	-0.10060234	Eh
Nuclear Repulsion	1277.51161217	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF274_orca
O	0.216264	-1.655145	-1.982178
H	1.318496	-2.196439	1.174641
H	4.520803	-0.312770	0.658197
O	-2.397956	-2.008758	-1.391840
H	-2.832226	-2.804780	-1.714960
O	0.675807	0.898339	1.268989
H	0.613626	0.881118	0.287915
H	-2.255778	-2.154358	-0.415213
H	1.494913	1.408803	1.446731
O	0.625438	-1.811411	1.748800
H	0.700992	-0.844934	1.618578
O	4.323919	-0.629278	-0.228942
H	3.885316	0.130104	-0.661145
O	2.997557	2.393832	1.425720
H	3.133702	2.242670	0.469848
H	2.666814	3.295369	1.480721
O	-3.860642	0.342739	-1.054500
H	-3.412572	-0.490302	-1.298454
H	-3.836362	0.326280	-0.079313
O	2.736988	-2.793331	0.252091
H	3.276644	-1.997962	0.045805
H	2.494254	-3.157182	-0.604583
O	-3.285745	0.208132	1.697975
H	-3.919663	0.351345	2.406982
H	-2.691808	0.999439	1.698947
O	-1.941507	2.203649	-1.335431
H	-2.664993	1.528489	-1.305794
H	-2.234076	2.879776	-1.954249
O	-1.650707	2.330757	1.499019
H	-0.785816	1.868550	1.521645
H	-1.795230	2.482813	0.548616
O	-1.998544	-2.238182	1.203416
H	-1.035214	-2.111134	1.365304
H	-2.418362	-1.404198	1.486049
O	3.095191	1.635077	-1.234948
H	3.444193	2.134593	-1.979393
H	2.145027	1.474569	-1.424919
O	0.492702	0.980041	-1.485802
H	0.347585	0.036526	-1.732687
H	-0.741266	-1.831462	-1.843217
H	-0.373449	1.436201	-1.550109
H	0.626580	-1.944471	-1.160318

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	H40	0.983495
O1	H42	0.963080
H2	O10	0.978895
H3	O12	0.962266
O4	H8	0.997604
O4	H5	0.962626
O6	H7	0.983193
O6	H9	0.981377
O10	H11	0.978133
O12	H13	0.977667
O14	H15	0.977280
O14	H16	0.961865
O17	H19	0.975628
O17	H18	0.976851
O20	H21	0.983054
O20	H22	0.961872
O23	H25	0.989408
O23	H24	0.961797
O26	H28	0.962123
O26	H27	0.990026
O29	H31	0.973280
O29	H30	0.980910
O32	H33	0.985065
O32	H34	0.975530
O35	H36	0.962038
O35	H37	0.982173
O38	H39	0.986018
O38	H41	0.981038

Solvation input


CPCM Dielectric	-0.10060274Eh
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	-1068.04799289	Eh
Nuclear Repulsion	1277.51161217	Eh
Electronic Energy	-2345.55960506	Eh
One Electron Energy	-4020.14459918	Eh
Two Electron Energy	1674.58499412	Eh
Potential Energy	-2129.34604667	Eh
Kinetic Energy	1061.29805378	Eh
Virial Ratio	2.00636008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32079	0.28348	-0.03731
y	2.09233	0.35168	2.44401
z	-1.89704	-0.41521	-2.31225
μ [Debye]			8.55234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04799289	Eh
Dispersion correction	-0.01828523	Eh
Final Single Point Energy	-1067.93372963	Eh
CPCM Dielectric	-0.10060274	Eh
Nuclear Repulsion	1277.51161217	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF274_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496931
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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 )

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