Temephos_CONF85_water

Title:	Temephos_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391909
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_CONF85_water
S	-0.125823	-3.947937	-0.436357
S	-2.733822	1.928536	1.850322
S	3.653576	1.319928	-2.700949
P	-4.397520	1.348031	1.100550
P	4.450789	1.175973	-0.964027
O	-4.554168	-0.243886	0.855355
O	4.544590	-0.312411	-0.335604
O	-4.796907	1.894963	-0.340062
O	-5.718974	1.650549	1.934092
O	5.965501	1.640050	-0.813173
O	3.738012	1.954895	0.227958
C	-1.441286	-2.819825	-0.061145
C	1.262905	-2.845434	-0.392908
C	-3.502662	-1.076376	0.536957
C	3.447641	-1.155486	-0.355102
C	-1.677339	-1.712144	-0.870753
C	1.445899	-1.964908	0.669871
C	-2.257001	-3.056887	1.037746
C	2.196958	-2.891549	-1.421166
C	-2.702527	-0.832686	-0.570993
C	2.530889	-1.105967	0.684064
C	-3.293390	-2.184550	1.339037
C	3.297849	-2.047023	-1.402159
C	-4.638847	3.279570	-0.674815
C	-5.759108	1.438283	3.350668
C	6.932169	1.347939	-1.830607
C	3.192458	3.266271	0.029369
H	-1.055621	-1.526456	-1.736826
H	0.736272	-1.935418	1.486549
H	-2.077325	-3.911485	1.676411
H	2.061735	-3.570113	-2.253177
H	-2.883195	0.020281	-1.211952
H	2.669731	-0.417921	1.507423
H	-3.924797	-2.360480	2.200099
H	4.022891	-2.075406	-2.204566
H	-3.609675	3.603868	-0.522842
H	-5.309433	3.903827	-0.085028
H	-4.893024	3.374461	-1.726778
H	-5.589806	0.390013	3.597457
H	-5.019036	2.055767	3.858727
H	-6.754085	1.725667	3.678657
H	7.084967	0.273540	-1.930090
H	6.626699	1.762657	-2.790650
H	7.861755	1.814694	-1.517247
H	2.733057	3.554990	0.970558
H	3.973140	3.982926	-0.224136
H	2.435799	3.259168	-0.754313

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	1.773687
S1	C12	1.773094
S2	P4	1.914950
S3	P5	1.916551
P4	O9	1.591399
P4	O8	1.591857
P4	O6	1.618289
P5	O10	1.591376
P5	O11	1.592356
P5	O7	1.618333
O6	C14	1.378435
O7	C15	1.383638
O8	C24	1.433241
O9	C25	1.432953
O10	C26	1.433509
O11	C27	1.434146
C12	C16	1.392172
C12	C18	1.388939
C13	C19	1.389927
C13	C17	1.392233
C14	C22	1.383899
C14	C20	1.388220
C15	C21	1.386633
C15	C23	1.383331
C16	H28	1.082172
C16	C20	1.383587
C17	C21	1.383902
C17	H29	1.082314
C18	C22	1.387750
C18	H30	1.081903
C19	C23	1.387641
C19	H31	1.082117
C20	H32	1.082138
C21	H33	1.081945
C22	H34	1.082152
C23	H35	1.081826
C24	H36	1.089706
C24	H37	1.089601
C24	H38	1.086387
C25	H39	1.090155
C25	H41	1.086345
C25	H40	1.089549
C26	H42	1.089760
C26	H43	1.089489
C26	H44	1.086363
C27	H46	1.089644
C27	H45	1.086391
C27	H47	1.089376

Solvation input


CPCM Dielectric	-0.03493533Eh
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	-2950.72114890	Eh
Nuclear Repulsion	3375.51646565	Eh
Electronic Energy	-6326.23761455	Eh
One Electron Energy	-10783.24511878	Eh
Two Electron Energy	4457.00750423	Eh
Potential Energy	-5893.29129792	Eh
Kinetic Energy	2942.57014902	Eh
Virial Ratio	2.00277003
Dispersion correction	-0.023689964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98886	0.59151	-0.39735
y	10.82999	-9.53694	1.29305
z	2.18534	-1.56748	0.61786
μ [Debye]			3.78004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7211489	Eh
Final Single Point Energy	-2950.74483886
CPCM Dielectric	-0.03493533	Eh
Nuclear Repulsion	3375.51646565	Eh
Dispersion correction	-0.023689964	Eh

Report data

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