/15H2O/15-agua/water CONF69

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF69_orca
O	1.647828	2.761609	-0.357080
H	-1.646031	3.506581	0.466582
H	-0.091024	4.350677	1.645173
O	3.688709	-0.960697	0.172192
H	3.313720	-0.316623	0.798334
O	2.839461	0.168339	-2.238122
H	3.133617	1.077828	-2.126989
H	3.471000	-0.583583	-0.703619
H	1.901314	0.196595	-1.982366
O	-2.458185	2.953483	0.333233
H	-3.203987	3.560026	0.375440
O	-0.242194	4.376863	0.695040
H	0.466387	3.805633	0.314326
O	-2.350660	1.076872	-1.723761
H	-2.409547	1.808630	-1.079103
H	-2.776195	0.326640	-1.263329
O	-1.866001	-3.180362	-0.383902
H	-1.226447	-2.951345	-1.086091
H	-1.321686	-3.157973	0.424146
O	-2.505784	0.682549	1.917312
H	-2.523325	1.536208	1.440710
H	-2.894801	0.052165	1.280842
O	-3.357401	-0.985551	-0.154405
H	-4.278808	-1.250355	-0.233407
H	-2.824305	-1.817736	-0.243278
O	2.065588	-3.153689	-0.032200
H	2.651300	-2.372271	0.087059
H	1.541225	-2.949763	-0.826655
O	0.165352	0.264059	-1.257258
H	-0.735894	0.595193	-1.503167
H	0.123246	0.115197	-0.283613
O	0.043207	-2.817205	1.650687
H	0.194492	-3.256836	2.493535
H	0.843853	-3.001780	1.090714
O	0.025896	-0.110075	1.450895
H	0.023879	-1.080746	1.603748
H	-0.877695	0.211119	1.691924
O	0.207109	-2.355658	-2.027465
H	0.188026	-1.394222	-1.818258
H	0.274997	-2.415735	-2.986659
O	2.406532	1.061195	1.698387
H	2.617687	1.339845	2.596137
H	1.122605	2.091704	-0.819282
H	1.512256	0.648450	1.740677
H	2.004982	2.272763	0.411331

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	H43	0.968640
O1	H45	0.978256
H2	O10	0.991612
H3	O12	0.962440
O4	H5	0.973397
O4	H8	0.978088
O6	H7	0.962314
O6	H9	0.972795
O10	H11	0.962235
O12	H13	0.986577
O14	H16	0.977715
O14	H15	0.976996
O17	H19	0.974537
O17	H18	0.977009
O20	H21	0.977850
O20	H22	0.976633
O23	H25	0.992281
O23	H24	0.961953
O26	H27	0.983817
O26	H28	0.973499
O29	H31	0.985859
O29	H30	0.991143
O32	H34	0.994320
O32	H33	0.962577
O35	H36	0.982634
O35	H37	0.988806
O38	H40	0.963468
O38	H39	0.984119
O41	H42	0.963425
O41	H44	0.985838

Solvation input


CPCM Dielectric	-0.09953437Eh
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	-1144.34629024	Eh
Nuclear Repulsion	1467.84181906	Eh
Electronic Energy	-2612.18810930	Eh
One Electron Energy	-4504.85763835	Eh
Two Electron Energy	1892.66952905	Eh
Potential Energy	-2281.42036340	Eh
Kinetic Energy	1137.07407315	Eh
Virial Ratio	2.00639555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70141	-0.14705	-1.84846
y	1.15101	0.15888	1.30989
z	1.67950	0.09325	1.77275
μ [Debye]			7.31192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34629024	Eh
Dispersion correction	-0.0210573	Eh
Final Single Point Energy	-1144.21950926	Eh
CPCM Dielectric	-0.09953437	Eh
Nuclear Repulsion	1467.84181906	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF69_orca
O	1.649942	2.763129	-0.354741
H	-1.646172	3.507645	0.466693
H	-0.090335	4.350225	1.645970
O	3.689471	-0.959636	0.170771
H	3.312166	-0.317321	0.797265
O	2.840803	0.169836	-2.240682
H	3.133804	1.079447	-2.126708
H	3.470357	-0.582556	-0.704680
H	1.902524	0.196759	-1.985564
O	-2.457865	2.954210	0.332638
H	-3.204202	3.559797	0.375654
O	-0.241760	4.377894	0.696044
H	0.466747	3.807015	0.314169
O	-2.351271	1.078020	-1.725129
H	-2.408073	1.808585	-1.078899
H	-2.775195	0.327354	-1.263912
O	-1.866862	-3.181256	-0.382604
H	-1.226572	-2.953787	-1.084646
H	-1.322552	-3.158554	0.425402
O	-2.506814	0.683535	1.918102
H	-2.520607	1.536173	1.439497
H	-2.892859	0.052970	1.280055
O	-3.357600	-0.985143	-0.154815
H	-4.279164	-1.249516	-0.233376
H	-2.824882	-1.817321	-0.245414
O	2.066566	-3.153731	-0.032443
H	2.652187	-2.371805	0.085398
H	1.542124	-2.949685	-0.826965
O	0.164521	0.261216	-1.258232
H	-0.736510	0.592831	-1.504058
H	0.122720	0.114084	-0.284342
O	0.043288	-2.818632	1.650946
H	0.195475	-3.256539	2.494233
H	0.846128	-2.998242	1.092877
O	0.024832	-0.111038	1.451450
H	0.023857	-1.081724	1.603880
H	-0.879157	0.209221	1.692808
O	0.208398	-2.357970	-2.027495
H	0.186452	-1.396557	-1.818315
H	0.271272	-2.417279	-2.986021
O	2.406474	1.058829	1.700093
H	2.614468	1.339576	2.596681
H	1.124193	2.094516	-0.817817
H	1.509954	0.650941	1.740907
H	2.004028	2.272503	0.413729

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	H43	0.968450
O1	H45	0.978078
H2	O10	0.991517
H3	O12	0.962317
O4	H5	0.973356
O4	H8	0.978067
O6	H7	0.962409
O6	H9	0.972717
O10	H11	0.962084
O12	H13	0.986769
O14	H16	0.977718
O14	H15	0.977018
O17	H19	0.974506
O17	H18	0.977024
O20	H21	0.977878
O20	H22	0.976600
O23	H25	0.992228
O23	H24	0.961949
O26	H27	0.983995
O26	H28	0.973622
O29	H31	0.985828
O29	H30	0.991088
O32	H34	0.994109
O32	H33	0.962318
O35	H36	0.982582
O35	H37	0.988947
O38	H40	0.962415
O38	H39	0.984151
O41	H42	0.962263
O41	H44	0.985792

Solvation input


CPCM Dielectric	-0.09977245Eh
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	-1144.34623904	Eh
Nuclear Repulsion	1467.50144812	Eh
Electronic Energy	-2611.84768716	Eh
One Electron Energy	-4504.14623389	Eh
Two Electron Energy	1892.29854673	Eh
Potential Energy	-2281.42555327	Eh
Kinetic Energy	1137.07931423	Eh
Virial Ratio	2.00639087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70806	-0.14599	-1.85405
y	1.15717	0.16132	1.31849
z	1.67862	0.09403	1.77265
μ [Debye]			7.33088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34623904	Eh
Dispersion correction	-0.02104962	Eh
Final Single Point Energy	-1144.21957191	Eh
CPCM Dielectric	-0.09977245	Eh
Nuclear Repulsion	1467.50144812	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF69_orca
O	1.652425	2.766405	-0.351513
H	-1.645579	3.509075	0.466223
H	-0.090732	4.352011	1.648051
O	3.689398	-0.957170	0.168408
H	3.311879	-0.314966	0.794808
O	2.843128	0.172697	-2.244888
H	3.134454	1.082681	-2.128656
H	3.471311	-0.579442	-0.706938
H	1.904745	0.198250	-1.990727
O	-2.456639	2.955125	0.331841
H	-3.203800	3.559450	0.375480
O	-0.240848	4.379920	0.698026
H	0.468194	3.808754	0.317331
O	-2.351214	1.079539	-1.727107
H	-2.407856	1.809298	-1.079879
H	-2.775906	0.329307	-1.265986
O	-1.868698	-3.183395	-0.379525
H	-1.228685	-2.956946	-1.082022
H	-1.323343	-3.159865	0.427758
O	-2.507106	0.684412	1.917662
H	-2.520701	1.536724	1.438397
H	-2.893729	0.054838	1.279045
O	-3.357685	-0.984290	-0.156690
H	-4.279512	-1.248066	-0.234173
H	-2.825920	-1.817373	-0.242895
O	2.068694	-3.153065	-0.032666
H	2.652439	-2.369397	0.083966
H	1.543936	-2.949380	-0.827292
O	0.163441	0.255751	-1.260114
H	-0.736461	0.589761	-1.505844
H	0.121287	0.110298	-0.286187
O	0.044959	-2.819095	1.652552
H	0.198431	-3.255813	2.495961
H	0.844284	-3.003148	1.091529
O	0.023771	-0.111970	1.451776
H	0.021834	-1.082482	1.604427
H	-0.879830	0.209444	1.693130
O	0.208425	-2.362419	-2.027043
H	0.187727	-1.400768	-1.818404
H	0.267045	-2.421691	-2.984962
O	2.404364	1.058075	1.702492
H	2.609532	1.338843	2.598695
H	1.127227	2.098209	-0.815153
H	1.510032	0.645854	1.743453
H	2.005572	2.274047	0.416042

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	H43	0.968133
O1	H45	0.977891
H2	O10	0.991331
H3	O12	0.962217
O4	H5	0.973305
O4	H8	0.977993
O6	H7	0.962524
O6	H9	0.972529
O10	H11	0.961958
O12	H13	0.986864
O14	H16	0.977673
O14	H15	0.977067
O17	H19	0.974511
O17	H18	0.976933
O20	H21	0.977914
O20	H22	0.976562
O23	H25	0.992085
O23	H24	0.961949
O26	H27	0.984122
O26	H28	0.973801
O29	H31	0.985630
O29	H30	0.990843
O32	H34	0.993752
O32	H33	0.962089
O35	H36	0.982446
O35	H37	0.988966
O38	H40	0.961540
O38	H39	0.984241
O41	H42	0.961303
O41	H44	0.985613

Solvation input


CPCM Dielectric	-0.09978748Eh
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	-1144.34605850	Eh
Nuclear Repulsion	1467.00051041	Eh
Electronic Energy	-2611.34656891	Eh
One Electron Energy	-4503.14090031	Eh
Two Electron Energy	1891.79433140	Eh
Potential Energy	-2281.43038302	Eh
Kinetic Energy	1137.08432452	Eh
Virial Ratio	2.00638628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71879	-0.14452	-1.86331
y	1.15404	0.16453	1.31857
z	1.68033	0.09520	1.77553
μ [Debye]			7.35062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3460585	Eh
Dispersion correction	-0.02103245	Eh
Final Single Point Energy	-1144.21958261	Eh
CPCM Dielectric	-0.09978748	Eh
Nuclear Repulsion	1467.00051041	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF69_orca
O	1.652425	2.766405	-0.351513
H	-1.645579	3.509075	0.466223
H	-0.090732	4.352011	1.648051
O	3.689398	-0.957170	0.168408
H	3.311879	-0.314966	0.794808
O	2.843128	0.172697	-2.244888
H	3.134454	1.082681	-2.128656
H	3.471311	-0.579442	-0.706938
H	1.904745	0.198250	-1.990727
O	-2.456639	2.955125	0.331841
H	-3.203800	3.559450	0.375480
O	-0.240848	4.379920	0.698026
H	0.468194	3.808754	0.317331
O	-2.351214	1.079539	-1.727107
H	-2.407856	1.809298	-1.079879
H	-2.775906	0.329307	-1.265986
O	-1.868698	-3.183395	-0.379525
H	-1.228685	-2.956946	-1.082022
H	-1.323343	-3.159865	0.427758
O	-2.507106	0.684412	1.917662
H	-2.520701	1.536724	1.438397
H	-2.893729	0.054838	1.279045
O	-3.357685	-0.984290	-0.156690
H	-4.279512	-1.248066	-0.234173
H	-2.825920	-1.817373	-0.242895
O	2.068694	-3.153065	-0.032666
H	2.652439	-2.369397	0.083966
H	1.543936	-2.949380	-0.827292
O	0.163441	0.255751	-1.260114
H	-0.736461	0.589761	-1.505844
H	0.121287	0.110298	-0.286187
O	0.044959	-2.819095	1.652552
H	0.198431	-3.255813	2.495961
H	0.844284	-3.003148	1.091529
O	0.023771	-0.111970	1.451776
H	0.021834	-1.082482	1.604427
H	-0.879830	0.209444	1.693130
O	0.208425	-2.362419	-2.027043
H	0.187727	-1.400768	-1.818404
H	0.267045	-2.421691	-2.984962
O	2.404364	1.058075	1.702492
H	2.609532	1.338843	2.598695
H	1.127227	2.098209	-0.815153
H	1.510032	0.645854	1.743453
H	2.005572	2.274047	0.416042

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	H43	0.968133
O1	H45	0.977891
H2	O10	0.991331
H3	O12	0.962217
O4	H5	0.973305
O4	H8	0.977993
O6	H7	0.962524
O6	H9	0.972529
O10	H11	0.961958
O12	H13	0.986864
O14	H16	0.977673
O14	H15	0.977067
O17	H19	0.974511
O17	H18	0.976933
O20	H21	0.977914
O20	H22	0.976562
O23	H25	0.992085
O23	H24	0.961949
O26	H27	0.984122
O26	H28	0.973801
O29	H31	0.985630
O29	H30	0.990843
O32	H34	0.993752
O32	H33	0.962089
O35	H36	0.982446
O35	H37	0.988966
O38	H40	0.961540
O38	H39	0.984241
O41	H42	0.961303
O41	H44	0.985613

Solvation input


CPCM Dielectric	-0.09978731Eh
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	-1144.34604983	Eh
Nuclear Repulsion	1467.00051041	Eh
Electronic Energy	-2611.34656023	Eh
One Electron Energy	-4503.14059931	Eh
Two Electron Energy	1891.79403907	Eh
Potential Energy	-2281.42974707	Eh
Kinetic Energy	1137.08369725	Eh
Virial Ratio	2.00638682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71879	-0.14447	-1.86326
y	1.15404	0.16462	1.31866
z	1.68033	0.09519	1.77552
μ [Debye]			7.35062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34604983	Eh
Dispersion correction	-0.02103245	Eh
Final Single Point Energy	-1144.21957393	Eh
CPCM Dielectric	-0.09978731	Eh
Nuclear Repulsion	1467.00051041	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496833
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 )
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