Temephos_CONF152_water

Title:	Temephos_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392200
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_CONF152_water
S	-0.082503	-3.458207	-0.137947
S	-5.140862	1.200312	-1.537203
S	3.817067	2.206528	-0.605733
P	-5.400147	0.984226	0.349454
P	5.283931	1.024681	-0.260497
O	-4.079369	0.688005	1.233842
O	5.038249	-0.540706	-0.586943
O	-6.342337	-0.206038	0.824514
O	-6.006181	2.219926	1.148163
O	6.633281	1.283745	-1.062006
O	5.814649	0.915540	1.236402
C	-1.246568	-2.182617	0.255597
C	1.432081	-2.549379	-0.253115
C	-3.159771	-0.280758	0.871969
C	3.827756	-1.182508	-0.449667
C	-2.322707	-2.511499	1.073791
C	2.161827	-2.588768	-1.434431
C	-1.141036	-0.892846	-0.258118
C	1.921841	-1.836518	0.838092
C	-3.291145	-1.564506	1.372626
C	3.365641	-1.906357	-1.534658
C	-2.091961	0.062984	0.058292
C	3.114598	-1.141878	0.741326
C	-7.552335	-0.528536	0.127164
C	-5.546008	3.556747	0.915601
C	6.624008	1.650660	-2.446794
C	6.097753	2.094079	2.003376
H	-2.409542	-3.506078	1.492243
H	1.788592	-3.137011	-2.289193
H	-0.316209	-0.621314	-0.903618
H	1.370511	-1.814630	1.768921
H	-4.119868	-1.821804	2.018961
H	3.933821	-1.930075	-2.455314
H	-2.000989	1.069252	-0.328195
H	3.488998	-0.597527	1.598308
H	-7.936921	-1.438052	0.580306
H	-7.360095	-0.706273	-0.930607
H	-8.288194	0.267613	0.236030
H	-5.650745	3.830229	-0.134120
H	-6.170397	4.208640	1.520252
H	-4.505914	3.671000	1.220427
H	6.201863	0.855137	-3.060524
H	6.061640	2.570426	-2.603555
H	7.660660	1.810107	-2.730424
H	5.231930	2.754950	2.040814
H	6.336826	1.759621	3.008973
H	6.950688	2.631856	1.590394

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	1.770084
S1	C12	1.771173
S2	P4	1.916611
S3	P5	1.915108
P4	O8	1.590639
P4	O6	1.616893
P4	O9	1.591279
P5	O11	1.591942
P5	O10	1.590684
P5	O7	1.617827
O6	C14	1.383877
O7	C15	1.376971
O8	C24	1.433317
O9	C25	1.432807
O10	C26	1.432603
O11	C27	1.434347
C12	C18	1.392318
C12	C16	1.391287
C13	C19	1.392397
C13	C17	1.389096
C14	C20	1.384170
C14	C22	1.385802
C15	C23	1.388780
C15	C21	1.383732
C16	H28	1.082511
C16	C20	1.387073
C17	C21	1.387407
C17	H29	1.081893
C18	H30	1.082007
C18	C22	1.384913
C19	C23	1.383675
C19	H31	1.082075
C20	H32	1.082004
C21	H33	1.082127
C22	H34	1.081769
C23	H35	1.082087
C24	H36	1.086491
C24	H37	1.089691
C24	H38	1.089584
C25	H41	1.089848
C25	H40	1.086475
C25	H39	1.089806
C26	H42	1.089829
C26	H44	1.086516
C26	H43	1.089404
C27	H47	1.089613
C27	H46	1.086390
C27	H45	1.089863

Solvation input


CPCM Dielectric	-0.03502255Eh
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	-2950.72171843	Eh
Nuclear Repulsion	3292.90774373	Eh
Electronic Energy	-6243.62946215	Eh
One Electron Energy	-10617.97966271	Eh
Two Electron Energy	4374.35020056	Eh
Potential Energy	-5893.28336798	Eh
Kinetic Energy	2942.56164956	Eh
Virial Ratio	2.00277312
Dispersion correction	-0.023155860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59722	0.10213	0.69935
y	7.57145	-6.77118	0.80027
z	1.61833	-0.97998	0.63835
μ [Debye]			3.15123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72171843	Eh
Final Single Point Energy	-2950.74487429
CPCM Dielectric	-0.03502255	Eh
Nuclear Repulsion	3292.90774373	Eh
Dispersion correction	-0.023155860	Eh

Report data

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