/15H2O/15-agua/water CONF12

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF12_orca
O	3.129013	2.938635	-0.114007
H	-1.787524	3.133028	0.253058
H	0.095874	2.450279	-0.506697
O	3.500427	-0.854642	0.152229
H	4.456198	-0.946200	0.083179
O	2.663695	0.799070	-1.807317
H	2.868732	1.614637	-1.301750
H	3.231443	-0.297573	-0.621426
H	1.701805	0.699854	-1.707129
O	-2.729189	2.884883	0.373187
H	-3.213750	3.709666	0.474591
O	-0.049067	3.289454	-0.044140
H	0.303954	3.130336	0.838725
O	-2.697022	0.932835	-1.682175
H	-2.823311	1.684952	-1.077588
H	-3.052956	0.169198	-1.182766
O	-1.847870	-3.185970	-0.385624
H	-1.257225	-2.885855	-1.102118
H	-1.280288	-3.127743	0.406150
O	-2.697815	0.588786	1.992180
H	-2.769358	1.441584	1.525362
H	-3.052489	-0.060231	1.355172
O	-3.509160	-1.138745	-0.058234
H	-4.408455	-1.472588	-0.131392
H	-2.912583	-1.922278	-0.184251
O	1.990329	-3.129901	-0.212599
H	2.589505	-2.367812	-0.075872
H	1.432566	-2.863401	-0.966736
O	-0.086414	0.417249	-1.153777
H	-1.021545	0.628061	-1.397314
H	-0.094484	0.255422	-0.178700
O	0.073846	-2.720020	1.599505
H	0.220872	-3.235264	2.398667
H	0.837249	-2.918405	0.997858
O	-0.078499	0.037476	1.531395
H	0.000624	-0.932025	1.643208
H	-1.010335	0.256254	1.770483
O	0.131965	-2.143395	-2.065003
H	0.074960	-1.199977	-1.788231
H	0.185905	-2.135659	-3.025474
O	2.522912	1.144268	1.893636
H	2.951022	0.410050	1.416091
H	2.894118	2.372236	0.654558
H	1.578153	0.917264	1.844876
H	2.329086	3.452655	-0.272290

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	0.983197
O1	H45	0.963926
H2	O10	0.981193
H3	O12	0.969114
O4	H5	0.962626
O4	H8	0.990566
O6	H7	0.981217
O6	H9	0.972170
O10	H11	0.961951
O12	H13	0.964050
O14	H15	0.973219
O14	H16	0.979408
O17	H18	0.975856
O17	H19	0.975933
O20	H21	0.974834
O20	H22	0.976113
O23	H24	0.962047
O23	H25	0.992828
O26	H27	0.979023
O26	H28	0.975113
O29	H30	0.989051
O29	H31	0.988447
O32	H34	0.992028
O32	H33	0.962161
O35	H37	0.986583
O35	H36	0.979130
O38	H40	0.962016
O38	H39	0.984830
O41	H42	0.974886
O41	H44	0.972871

Solvation input


CPCM Dielectric	-0.10167366Eh
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	-1144.34591727	Eh
Nuclear Repulsion	1469.66707615	Eh
Electronic Energy	-2614.01299342	Eh
One Electron Energy	-4507.86075348	Eh
Two Electron Energy	1893.84776007	Eh
Potential Energy	-2281.39120075	Eh
Kinetic Energy	1137.04528348	Eh
Virial Ratio	2.00642071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30393	-0.22297	-1.52690
y	0.20018	0.04737	0.24755
z	0.08635	-0.02032	0.06602
μ [Debye]			3.93532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34591727	Eh
Dispersion correction	-0.02141704	Eh
Final Single Point Energy	-1144.21943834	Eh
CPCM Dielectric	-0.10167366	Eh
Nuclear Repulsion	1469.66707615	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF12_orca
O	3.128051	2.940133	-0.110224
H	-1.788020	3.133888	0.253588
H	0.099191	2.451963	-0.507116
O	3.500963	-0.854120	0.150478
H	4.456485	-0.947180	0.079148
O	2.664248	0.800072	-1.807604
H	2.868615	1.613776	-1.299670
H	3.232000	-0.296303	-0.622090
H	1.702328	0.700597	-1.708489
O	-2.729149	2.884360	0.371614
H	-3.214730	3.708827	0.471055
O	-0.047278	3.290171	-0.042998
H	0.303582	3.127914	0.839839
O	-2.697090	0.932668	-1.683995
H	-2.824484	1.684734	-1.079677
H	-3.052485	0.169483	-1.183784
O	-1.848391	-3.186439	-0.383497
H	-1.258267	-2.886605	-1.100329
H	-1.279975	-3.127303	0.407641
O	-2.697603	0.590681	1.991632
H	-2.770288	1.442384	1.523460
H	-3.050552	-0.059235	1.354611
O	-3.508298	-1.137567	-0.057298
H	-4.407787	-1.471263	-0.128905
H	-2.912336	-1.921827	-0.180801
O	1.991942	-3.129406	-0.213992
H	2.590257	-2.366477	-0.078009
H	1.432522	-2.861847	-0.966743
O	-0.086815	0.416401	-1.154906
H	-1.021936	0.627964	-1.397951
H	-0.094493	0.255377	-0.179817
O	0.076030	-2.718348	1.600010
H	0.223726	-3.232586	2.399769
H	0.835772	-2.922064	0.995586
O	-0.078862	0.036969	1.530950
H	-0.000596	-0.932579	1.642909
H	-1.010321	0.256780	1.770515
O	0.131332	-2.144832	-2.064729
H	0.075572	-1.201038	-1.789640
H	0.182655	-2.138423	-3.025494
O	2.518651	1.143089	1.897840
H	2.951394	0.415933	1.413320
H	2.898130	2.369354	0.656172
H	1.575009	0.911889	1.845047
H	2.326185	3.450511	-0.265971

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	0.982861
O1	H45	0.963188
H2	O10	0.980774
H3	O12	0.969253
O4	H5	0.962689
O4	H8	0.990132
O6	H7	0.980753
O6	H9	0.972116
O10	H11	0.961989
O12	H13	0.963759
O14	H15	0.973156
O14	H16	0.979269
O17	H18	0.975702
O17	H19	0.975958
O20	H21	0.974611
O20	H22	0.976094
O23	H24	0.962061
O23	H25	0.992717
O26	H27	0.979047
O26	H28	0.975281
O29	H30	0.989081
O29	H31	0.988325
O32	H34	0.991986
O32	H33	0.962221
O35	H37	0.986572
O35	H36	0.979124
O38	H39	0.984647
O38	H40	0.962156
O41	H42	0.975081
O41	H44	0.972985

Solvation input


CPCM Dielectric	-0.10177200Eh
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	-1144.34591529	Eh
Nuclear Repulsion	1469.63013087	Eh
Electronic Energy	-2613.97604616	Eh
One Electron Energy	-4507.77162685	Eh
Two Electron Energy	1893.79558069	Eh
Potential Energy	-2281.39594155	Eh
Kinetic Energy	1137.05002626	Eh
Virial Ratio	2.00641651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30540	-0.22872	-1.53411
y	0.19060	0.04698	0.23758
z	0.07625	-0.02251	0.05374
μ [Debye]			3.94825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34591529	Eh
Dispersion correction	-0.02141672	Eh
Final Single Point Energy	-1144.21945815	Eh
CPCM Dielectric	-0.101772	Eh
Nuclear Repulsion	1469.63013087	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF12_orca
O	3.128051	2.940133	-0.110224
H	-1.788020	3.133888	0.253588
H	0.099191	2.451963	-0.507116
O	3.500963	-0.854120	0.150478
H	4.456485	-0.947180	0.079148
O	2.664248	0.800072	-1.807604
H	2.868615	1.613776	-1.299670
H	3.232000	-0.296303	-0.622090
H	1.702328	0.700597	-1.708489
O	-2.729149	2.884360	0.371614
H	-3.214730	3.708827	0.471055
O	-0.047278	3.290171	-0.042998
H	0.303582	3.127914	0.839839
O	-2.697090	0.932668	-1.683995
H	-2.824484	1.684734	-1.079677
H	-3.052485	0.169483	-1.183784
O	-1.848391	-3.186439	-0.383497
H	-1.258267	-2.886605	-1.100329
H	-1.279975	-3.127303	0.407641
O	-2.697603	0.590681	1.991632
H	-2.770288	1.442384	1.523460
H	-3.050552	-0.059235	1.354611
O	-3.508298	-1.137567	-0.057298
H	-4.407787	-1.471263	-0.128905
H	-2.912336	-1.921827	-0.180801
O	1.991942	-3.129406	-0.213992
H	2.590257	-2.366477	-0.078009
H	1.432522	-2.861847	-0.966743
O	-0.086815	0.416401	-1.154906
H	-1.021936	0.627964	-1.397951
H	-0.094493	0.255377	-0.179817
O	0.076030	-2.718348	1.600010
H	0.223726	-3.232586	2.399769
H	0.835772	-2.922064	0.995586
O	-0.078862	0.036969	1.530950
H	-0.000596	-0.932579	1.642909
H	-1.010321	0.256780	1.770515
O	0.131332	-2.144832	-2.064729
H	0.075572	-1.201038	-1.789640
H	0.182655	-2.138423	-3.025494
O	2.518651	1.143089	1.897840
H	2.951394	0.415933	1.413320
H	2.898130	2.369354	0.656172
H	1.575009	0.911889	1.845047
H	2.326185	3.450511	-0.265971

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	0.982861
O1	H45	0.963188
H2	O10	0.980774
H3	O12	0.969253
O4	H5	0.962689
O4	H8	0.990132
O6	H7	0.980753
O6	H9	0.972116
O10	H11	0.961989
O12	H13	0.963759
O14	H15	0.973156
O14	H16	0.979269
O17	H18	0.975702
O17	H19	0.975958
O20	H21	0.974611
O20	H22	0.976094
O23	H24	0.962061
O23	H25	0.992717
O26	H27	0.979047
O26	H28	0.975281
O29	H30	0.989081
O29	H31	0.988325
O32	H34	0.991986
O32	H33	0.962221
O35	H37	0.986572
O35	H36	0.979124
O38	H39	0.984647
O38	H40	0.962156
O41	H42	0.975081
O41	H44	0.972985

Solvation input


CPCM Dielectric	-0.10177205Eh
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	-1144.34590482	Eh
Nuclear Repulsion	1469.63013087	Eh
Electronic Energy	-2613.97603569	Eh
One Electron Energy	-4507.77093127	Eh
Two Electron Energy	1893.79489558	Eh
Potential Energy	-2281.39523079	Eh
Kinetic Energy	1137.04932597	Eh
Virial Ratio	2.00641712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30540	-0.22889	-1.53428
y	0.19060	0.04707	0.23767
z	0.07625	-0.02260	0.05365
μ [Debye]			3.94870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34590482	Eh
Dispersion correction	-0.02141672	Eh
Final Single Point Energy	-1144.21944767	Eh
CPCM Dielectric	-0.10177205	Eh
Nuclear Repulsion	1469.63013087	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496723
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