Temephos_CONF217_water

Title:	Temephos_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392162
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_CONF217_water
S	-0.137726	-2.620520	-1.404976
S	-5.111347	2.220688	-0.192234
S	5.312992	1.752437	-1.890421
P	-5.764827	0.853797	0.978821
P	5.887215	0.623398	-0.451542
O	-4.690428	-0.229310	1.513338
O	4.739935	0.090151	0.556963
O	-6.885089	-0.127203	0.415413
O	-6.398210	1.326366	2.360333
O	6.590437	-0.748907	-0.844645
O	6.913507	1.240899	0.597381
C	-1.466440	-1.847520	-0.529621
C	1.287964	-1.775782	-0.785221
C	-3.644659	-0.749857	0.785532
C	3.598257	-0.528265	0.078270
C	-2.653983	-1.614712	-1.212235
C	1.330054	-0.388494	-0.668741
C	-1.382148	-1.538479	0.825548
C	2.411560	-2.529955	-0.466833
C	-3.754096	-1.081889	-0.555170
C	2.481749	0.237342	-0.223932
C	-2.461161	-0.968949	1.476070
C	3.578235	-1.905586	-0.049654
C	-8.007142	0.386104	-0.315387
C	-5.846623	2.432675	3.086124
C	7.504567	-0.823777	-1.946872
C	6.758006	2.582296	1.080913
H	-2.734651	-1.846602	-2.266390
H	0.464255	0.210714	-0.918248
H	-0.471777	-1.726063	1.379388
H	2.384355	-3.609513	-0.537356
H	-4.674512	-0.934818	-1.104163
H	2.511039	1.313379	-0.117951
H	-2.391086	-0.713129	2.525278
H	4.449631	-2.494740	0.203303
H	-8.587553	1.083049	0.288882
H	-8.627816	-0.468703	-0.568731
H	-7.682369	0.879708	-1.230631
H	-6.455500	2.549840	3.978122
H	-4.815060	2.238710	3.379127
H	-5.891672	3.347034	2.495678
H	8.371316	-0.184046	-1.784247
H	7.829322	-1.858519	-2.007348
H	7.014225	-0.543715	-2.878375
H	5.830975	2.692418	1.643368
H	7.600606	2.773444	1.739267
H	6.772196	3.298404	0.259821

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	1.769257
S1	C12	1.768970
S2	P4	1.914888
S3	P5	1.916986
P4	O6	1.616528
P4	O9	1.591562
P4	O8	1.592098
P5	O7	1.617926
P5	O11	1.592113
P5	O10	1.591311
O6	C14	1.376337
O7	C15	1.383840
O8	C24	1.434070
O9	C25	1.433506
O10	C26	1.433926
O11	C27	1.434339
C12	C18	1.392514
C12	C16	1.389395
C13	C17	1.392805
C13	C19	1.390186
C14	C22	1.387628
C14	C20	1.385534
C15	C23	1.383394
C15	C21	1.387109
C16	C20	1.387762
C16	H28	1.082369
C17	C21	1.384170
C17	H29	1.082087
C18	H30	1.081990
C18	C22	1.382683
C19	C23	1.387446
C19	H31	1.082201
C20	H32	1.081753
C21	H33	1.081640
C22	H34	1.082216
C23	H35	1.081860
C24	H38	1.089401
C24	H36	1.089840
C24	H37	1.086331
C25	H41	1.089361
C25	H40	1.089769
C25	H39	1.086333
C26	H42	1.089475
C26	H44	1.089297
C26	H43	1.086193
C27	H47	1.089589
C27	H46	1.086251
C27	H45	1.089894

Solvation input


CPCM Dielectric	-0.03499847Eh
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	-2950.72095904	Eh
Nuclear Repulsion	3249.49692546	Eh
Electronic Energy	-6200.21788450	Eh
One Electron Energy	-10530.93110387	Eh
Two Electron Energy	4330.71321937	Eh
Potential Energy	-5893.28395492	Eh
Kinetic Energy	2942.56299588	Eh
Virial Ratio	2.00277240
Dispersion correction	-0.022851546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44679	-0.44263	0.00417
y	4.35347	-4.19180	0.16167
z	4.27972	-2.92577	1.35396
μ [Debye]			3.46595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72095904	Eh
Final Single Point Energy	-2950.74381059
CPCM Dielectric	-0.03499847	Eh
Nuclear Repulsion	3249.49692546	Eh
Dispersion correction	-0.022851546	Eh

Report data

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