Temephos_CONF72_water

Title:	Temephos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391950
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF72_water
S	-0.040364	-2.505454	-0.441960
S	-6.686770	-0.845438	-0.702067
S	6.700481	-1.201334	0.378892
P	-6.216606	0.663883	0.378205
P	6.242774	0.579001	-0.158443
O	-4.660683	1.102351	0.354375
O	4.695023	1.011830	0.018462
O	-6.452177	0.559490	1.948727
O	-6.917775	2.052429	0.042645
O	6.968994	1.779686	0.594600
O	6.473572	0.972058	-1.684165
C	-1.397164	-1.396772	-0.179525
C	1.351872	-1.416250	-0.318735
C	-3.603745	0.234571	0.189192
C	3.615109	0.167670	-0.116047
C	-1.556603	-0.251390	-0.955391
C	1.510437	-0.559139	0.767258
C	-2.347728	-1.711275	0.783705
C	2.333750	-1.467595	-1.300756
C	-2.656347	0.567405	-0.768483
C	2.638122	0.236290	0.866928
C	-3.459382	-0.900798	0.968749
C	3.472878	-0.680542	-1.201455
C	-7.705323	0.103236	2.474872
C	-7.098602	2.477678	-1.313950
C	7.161712	1.746710	2.014646
C	7.708199	0.651570	-2.339105
H	-0.826060	0.003724	-1.712142
H	0.757057	-0.510907	1.543090
H	-2.224468	-2.588436	1.404889
H	2.214872	-2.116482	-2.158444
H	-2.784733	1.456920	-1.371278
H	2.763122	0.903566	1.709699
H	-4.181055	-1.150385	1.735433
H	4.216705	-0.719777	-1.986458
H	-7.581707	0.032702	3.551985
H	-7.963400	-0.878036	2.077199
H	-8.503384	0.810340	2.250155
H	-6.142678	2.576840	-1.827851
H	-7.734844	1.781135	-1.858538
H	-7.582297	3.449486	-1.270920
H	6.208853	1.697853	2.541448
H	7.782025	0.899364	2.304170
H	7.668014	2.670709	2.279286
H	7.891465	-0.422151	-2.321449
H	7.607165	0.981869	-3.368978
H	8.545412	1.172643	-1.875908

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.771968
S1	C12	1.771709
S2	P4	1.914704
S3	P5	1.915155
P4	O8	1.591518
P4	O6	1.616700
P4	O9	1.591320
P5	O10	1.592518
P5	O7	1.616839
P5	O11	1.592353
O6	C14	1.377478
O7	C15	1.377285
O8	C24	1.433657
O9	C25	1.433138
O10	C26	1.433443
O11	C27	1.433863
C12	C16	1.392583
C12	C18	1.389351
C13	C17	1.392538
C13	C19	1.389635
C14	C20	1.387618
C14	C22	1.384779
C15	C21	1.387607
C15	C23	1.384848
C16	H28	1.082335
C16	C20	1.383762
C17	C21	1.383588
C17	H29	1.082508
C18	C22	1.388124
C18	H30	1.081884
C19	C23	1.388137
C19	H31	1.082042
C20	H32	1.082165
C21	H33	1.082195
C22	H34	1.082086
C23	H35	1.082150
C24	H36	1.086475
C24	H37	1.089790
C24	H38	1.089677
C25	H39	1.089825
C25	H41	1.086381
C25	H40	1.089290
C26	H44	1.086347
C26	H43	1.089315
C26	H42	1.089884
C27	H46	1.086252
C27	H47	1.089493
C27	H45	1.089392

Solvation input


CPCM Dielectric	-0.03654156Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72130886	Eh
Nuclear Repulsion	3220.46492394	Eh
Electronic Energy	-6171.18623280	Eh
One Electron Energy	-10472.75302256	Eh
Two Electron Energy	4301.56678976	Eh
Potential Energy	-5893.27716628	Eh
Kinetic Energy	2942.55585742	Eh
Virial Ratio	2.00277495
Dispersion correction	-0.022885883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04988	-0.07099	-0.02110
y	8.71017	-6.53924	2.17093
z	1.41792	-1.06193	0.35599
μ [Debye]			5.59202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72130886	Eh
Final Single Point Energy	-2950.74419475
CPCM Dielectric	-0.03654156	Eh
Nuclear Repulsion	3220.46492394	Eh
Dispersion correction	-0.022885883	Eh

Report data

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