Temephos_CONF64_water

Title:	Temephos_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391982
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_CONF64_water
S	0.144751	-2.795848	0.568942
S	-6.280216	-0.646645	1.672494
S	5.206388	1.776137	1.242509
P	-6.030533	0.452795	0.126126
P	5.975512	0.998736	-0.329985
O	-4.499973	0.759574	-0.296280
O	5.000413	0.069995	-1.226781
O	-6.621755	1.930106	0.172951
O	-6.607296	-0.077013	-1.260242
O	6.547012	1.995153	-1.434476
O	7.208043	0.009369	-0.138702
C	-1.216709	-1.701708	0.283362
C	1.553231	-1.854925	0.051932
C	-3.440884	-0.096866	-0.089015
C	3.867685	-0.562412	-0.756964
C	-1.243013	-0.412011	0.808742
C	2.754233	-2.080738	0.717640
C	-2.315187	-2.179390	-0.421859
C	1.522157	-0.975959	-1.026991
C	-2.351093	0.394252	0.615564
C	3.917831	-1.447180	0.307277
C	-3.436731	-1.382302	-0.603222
C	2.674926	-0.314773	-1.418292
C	-6.465783	2.744367	1.342251
C	-7.951309	-0.567480	-1.351693
C	5.797440	3.150174	-1.831951
C	8.288769	0.346377	0.740859
H	-0.399947	-0.031364	1.370555
H	2.792718	-2.753957	1.564474
H	-2.302262	-3.176048	-0.842945
H	0.601461	-0.794191	-1.565644
H	-2.373444	1.398666	1.018228
H	4.848837	-1.648901	0.821097
H	-4.280021	-1.760129	-1.166556
H	2.649165	0.377253	-2.250269
H	-5.412746	2.911684	1.569637
H	-6.955945	2.289545	2.202532
H	-6.938245	3.697628	1.121478
H	-8.085343	-0.916300	-2.371814
H	-8.113329	-1.396490	-0.663212
H	-8.672170	0.223566	-1.145559
H	4.838957	2.868049	-2.268078
H	5.630245	3.816578	-0.986204
H	6.392895	3.663001	-2.582211
H	8.815665	1.235495	0.395445
H	7.929837	0.506966	1.757209
H	8.970480	-0.499626	0.731426

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	1.771003
S1	C12	1.769822
S2	P4	1.913730
S3	P5	1.915370
P4	O9	1.592284
P4	O6	1.617144
P4	O8	1.591912
P5	O7	1.617906
P5	O10	1.593537
P5	O11	1.592033
O6	C14	1.377722
O7	C15	1.379761
O8	C24	1.433391
O9	C25	1.433629
O10	C26	1.433150
O11	C27	1.433587
C12	C18	1.390025
C12	C16	1.392851
C13	C17	1.391605
C13	C19	1.391985
C14	C22	1.384475
C14	C20	1.387542
C15	C23	1.386129
C15	C21	1.384896
C16	C20	1.383914
C16	H28	1.082260
C17	C21	1.386995
C17	H29	1.082512
C18	C22	1.387841
C18	H30	1.082039
C19	C23	1.385337
C19	H31	1.082066
C20	H32	1.082352
C21	H33	1.082347
C22	H34	1.082237
C23	H35	1.082474
C24	H36	1.090223
C24	H38	1.086585
C24	H37	1.089589
C25	H39	1.086410
C25	H40	1.089731
C25	H41	1.089902
C26	H43	1.089650
C26	H44	1.086484
C26	H42	1.090179
C27	H46	1.089765
C27	H45	1.089707
C27	H47	1.086527

Solvation input


CPCM Dielectric	-0.03664528Eh
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	-2950.72132943	Eh
Nuclear Repulsion	3237.24023390	Eh
Electronic Energy	-6187.96156333	Eh
One Electron Energy	-10506.25629946	Eh
Two Electron Energy	4318.29473613	Eh
Potential Energy	-5893.25467795	Eh
Kinetic Energy	2942.53334853	Eh
Virial Ratio	2.00278263
Dispersion correction	-0.022963384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27220	0.28070	0.00850
y	8.45862	-6.99140	1.46722
z	-3.19550	2.02789	-1.16761
μ [Debye]			4.76619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72132943	Eh
Final Single Point Energy	-2950.74429281
CPCM Dielectric	-0.03664528	Eh
Nuclear Repulsion	3237.2402339	Eh
Dispersion correction	-0.022963384	Eh

Report data

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