/15H2O/14H2O/water CONF96

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF96_orca
O	1.659668	2.755805	1.383404
H	0.083378	2.413805	2.130001
H	0.996183	-1.983414	-2.923345
O	2.102397	-3.094106	0.442944
H	1.309477	-3.307421	0.981464
O	1.950788	-0.340850	0.941348
H	2.173393	-1.280933	0.804703
H	2.793871	-3.688548	0.750240
H	1.527568	-0.064611	0.098399
O	-0.779122	2.143798	2.514844
H	-0.721933	1.173809	2.555527
O	1.166606	-1.134342	-3.400663
H	0.423513	-1.042492	-4.005263
O	-0.503292	-0.714423	2.125594
H	0.412497	-0.553340	1.799253
H	-1.049309	-0.586289	1.317567
O	0.588747	0.420030	-1.294387
H	0.697150	1.379495	-1.444524
H	0.829311	-0.059528	-2.122817
O	-1.808271	-0.257546	-0.272965
H	-2.233640	0.594428	-0.060271
H	-0.963589	-0.004482	-0.713098
O	-0.276182	-3.406811	1.748971
H	-0.396568	-3.927384	2.549588
H	-0.400262	-2.466915	2.014206
O	-2.518843	2.352176	0.504833
H	-1.891174	2.312428	1.274596
H	-3.384592	2.524230	0.889420
O	-1.444924	4.438124	-0.867106
H	-1.212587	5.072625	-0.176934
H	-1.911287	3.715719	-0.386591
O	-1.753468	-3.123425	-0.686447
H	-1.902584	-2.167144	-0.627763
H	-1.366262	-3.351091	0.175460
O	0.690406	-3.392069	-2.013566
H	1.285213	-3.344045	-1.244536
H	-0.203305	-3.291506	-1.626171
O	0.877873	3.148998	-1.236594
H	1.457108	3.666161	-1.805087
H	1.427195	2.933222	0.448948
H	0.032793	3.658907	-1.164269
H	2.021302	1.861768	1.376375

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	H42	0.964433
O1	H40	0.979147
H2	O10	0.982300
H3	O12	0.988838
O4	H5	0.981952
O4	H8	0.962252
O6	H9	0.982846
O6	H7	0.975695
O10	H11	0.972525
O12	H13	0.962375
O14	H16	0.983596
O14	H15	0.985452
O17	H19	0.986987
O17	H18	0.977172
O20	H22	0.985518
O20	H21	0.975724
O23	H24	0.962537
O23	H25	0.984454
O26	H28	0.962825
O26	H27	0.994024
O29	H30	0.965872
O29	H31	0.985017
O32	H34	0.971928
O32	H33	0.969615
O35	H36	0.973401
O35	H37	0.979238
O38	H39	0.962369
O38	H41	0.989646

Solvation input


CPCM Dielectric	-0.09408166Eh
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	-1068.05413565	Eh
Nuclear Repulsion	1284.92236320	Eh
Electronic Energy	-2352.97649885	Eh
One Electron Energy	-4035.04217518	Eh
Two Electron Energy	1682.06567633	Eh
Potential Energy	-2129.30563359	Eh
Kinetic Energy	1061.25149794	Eh
Virial Ratio	2.00641001

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05985	-0.01255	-0.07240
y	0.49670	0.23479	0.73149
z	0.90283	-0.04030	0.86252
μ [Debye]			2.88050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05413565	Eh
Dispersion correction	-0.0188341	Eh
Final Single Point Energy	-1067.93540015	Eh
CPCM Dielectric	-0.09408166	Eh
Nuclear Repulsion	1284.9223632	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF96_orca
O	1.660835	2.760022	1.385625
H	0.083224	2.414844	2.128295
H	0.995809	-1.983442	-2.923106
O	2.103478	-3.095369	0.442427
H	1.310629	-3.308293	0.981046
O	1.954177	-0.341995	0.941716
H	2.174442	-1.282319	0.804848
H	2.794268	-3.690490	0.749826
H	1.530789	-0.065311	0.099403
O	-0.779019	2.145079	2.514195
H	-0.721076	1.175245	2.555395
O	1.166412	-1.134354	-3.400311
H	0.422566	-1.041946	-4.003686
O	-0.502061	-0.713846	2.127022
H	0.413310	-0.552677	1.800138
H	-1.047585	-0.585494	1.318881
O	0.590620	0.420243	-1.293874
H	0.699632	1.379835	-1.444013
H	0.831248	-0.059287	-2.122351
O	-1.807694	-0.257761	-0.273891
H	-2.234007	0.593563	-0.060798
H	-0.963079	-0.004048	-0.713402
O	-0.276965	-3.406381	1.746778
H	-0.397193	-3.927724	2.546777
H	-0.401214	-2.466965	2.012863
O	-2.520966	2.350113	0.505547
H	-1.893982	2.310569	1.275644
H	-3.386875	2.523263	0.889309
O	-1.444105	4.431009	-0.867113
H	-1.220373	5.074634	-0.186445
H	-1.908968	3.714151	-0.379434
O	-1.756561	-3.122254	-0.687856
H	-1.903986	-2.165775	-0.627655
H	-1.370247	-3.350469	0.174292
O	0.688768	-3.392961	-2.014022
H	1.282628	-3.343993	-1.244406
H	-0.204309	-3.289696	-1.625669
O	0.879197	3.147936	-1.236226
H	1.456919	3.664759	-1.806271
H	1.428246	2.936065	0.450956
H	0.034235	3.657224	-1.162374
H	2.024069	1.867111	1.377201

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	H42	0.964002
O1	H40	0.979130
H2	O10	0.982423
H3	O12	0.988828
O4	H5	0.981864
O4	H8	0.962213
O6	H9	0.982498
O6	H7	0.975427
O10	H11	0.972437
O12	H13	0.962241
O14	H16	0.983444
O14	H15	0.985258
O17	H19	0.987028
O17	H18	0.977365
O20	H22	0.985350
O20	H21	0.975656
O23	H24	0.962420
O23	H25	0.984247
O26	H28	0.962836
O26	H27	0.993842
O29	H30	0.963129
O29	H31	0.983775
O32	H34	0.971916
O32	H33	0.969644
O35	H36	0.973333
O35	H37	0.979320
O38	H39	0.962195
O38	H41	0.989338

Solvation input


CPCM Dielectric	-0.09417817Eh
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	-1068.05404993	Eh
Nuclear Repulsion	1284.81435614	Eh
Electronic Energy	-2352.86840606	Eh
One Electron Energy	-4034.82520973	Eh
Two Electron Energy	1681.95680367	Eh
Potential Energy	-2129.31893762	Eh
Kinetic Energy	1061.26488769	Eh
Virial Ratio	2.00639724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06918	-0.01419	-0.08337
y	0.51138	0.23749	0.74887
z	0.90331	-0.03833	0.86498
μ [Debye]			2.91581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05404993	Eh
Dispersion correction	-0.01882771	Eh
Final Single Point Energy	-1067.93541672	Eh
CPCM Dielectric	-0.09417817	Eh
Nuclear Repulsion	1284.81435614	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF96_orca
O	1.660835	2.760022	1.385625
H	0.083224	2.414844	2.128295
H	0.995809	-1.983442	-2.923106
O	2.103478	-3.095369	0.442427
H	1.310629	-3.308293	0.981046
O	1.954177	-0.341995	0.941716
H	2.174442	-1.282319	0.804848
H	2.794268	-3.690490	0.749826
H	1.530789	-0.065311	0.099403
O	-0.779019	2.145079	2.514195
H	-0.721076	1.175245	2.555395
O	1.166412	-1.134354	-3.400311
H	0.422566	-1.041946	-4.003686
O	-0.502061	-0.713846	2.127022
H	0.413310	-0.552677	1.800138
H	-1.047585	-0.585494	1.318881
O	0.590620	0.420243	-1.293874
H	0.699632	1.379835	-1.444013
H	0.831248	-0.059287	-2.122351
O	-1.807694	-0.257761	-0.273891
H	-2.234007	0.593563	-0.060798
H	-0.963079	-0.004048	-0.713402
O	-0.276965	-3.406381	1.746778
H	-0.397193	-3.927724	2.546777
H	-0.401214	-2.466965	2.012863
O	-2.520966	2.350113	0.505547
H	-1.893982	2.310569	1.275644
H	-3.386875	2.523263	0.889309
O	-1.444105	4.431009	-0.867113
H	-1.220373	5.074634	-0.186445
H	-1.908968	3.714151	-0.379434
O	-1.756561	-3.122254	-0.687856
H	-1.903986	-2.165775	-0.627655
H	-1.370247	-3.350469	0.174292
O	0.688768	-3.392961	-2.014022
H	1.282628	-3.343993	-1.244406
H	-0.204309	-3.289696	-1.625669
O	0.879197	3.147936	-1.236226
H	1.456919	3.664759	-1.806271
H	1.428246	2.936065	0.450956
H	0.034235	3.657224	-1.162374
H	2.024069	1.867111	1.377201

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	H42	0.964002
O1	H40	0.979130
H2	O10	0.982423
H3	O12	0.988828
O4	H5	0.981864
O4	H8	0.962213
O6	H9	0.982498
O6	H7	0.975427
O10	H11	0.972437
O12	H13	0.962241
O14	H16	0.983444
O14	H15	0.985258
O17	H19	0.987028
O17	H18	0.977365
O20	H22	0.985350
O20	H21	0.975656
O23	H24	0.962420
O23	H25	0.984247
O26	H28	0.962836
O26	H27	0.993842
O29	H30	0.963129
O29	H31	0.983775
O32	H34	0.971916
O32	H33	0.969644
O35	H36	0.973333
O35	H37	0.979320
O38	H39	0.962195
O38	H41	0.989338

Solvation input


CPCM Dielectric	-0.09417908Eh
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	-1068.05402011	Eh
Nuclear Repulsion	1284.81435614	Eh
Electronic Energy	-2352.86837625	Eh
One Electron Energy	-4034.82361948	Eh
Two Electron Energy	1681.95524324	Eh
Potential Energy	-2129.31692489	Eh
Kinetic Energy	1061.26290478	Eh
Virial Ratio	2.00639909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06918	-0.01420	-0.08338
y	0.51138	0.23780	0.74918
z	0.90331	-0.03815	0.86516
μ [Debye]			2.91667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05402011	Eh
Dispersion correction	-0.01882771	Eh
Final Single Point Energy	-1067.9353869	Eh
CPCM Dielectric	-0.09417908	Eh
Nuclear Repulsion	1284.81435614	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496997
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 )

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