Temephos_CONF639_water

Title:	Temephos_CONF639_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391983
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_CONF639_water
S	0.105784	-3.005812	0.239448
S	-6.500048	-0.859691	0.669340
S	5.451727	0.942546	2.069344
P	-5.811984	0.724096	-0.158512
P	5.666647	1.192881	0.185160
O	-4.229194	1.004588	0.025302
O	5.112335	-0.013182	-0.750794
O	-6.402305	2.121442	0.322387
O	-5.939357	0.844483	-1.740436
O	4.965900	2.515428	-0.343397
O	7.140866	1.328708	-0.401220
C	-1.186159	-1.799773	0.165624
C	1.559262	-2.032749	-0.033652
C	-3.255724	0.032727	0.057042
C	3.923491	-0.663333	-0.485674
C	-1.285716	-0.801389	1.131422
C	2.764953	-2.534874	0.450457
C	-2.135586	-1.877145	-0.844834
C	1.549988	-0.838032	-0.746699
C	-2.316181	0.119472	1.075016
C	3.949244	-1.853703	0.221058
C	-3.179345	-0.964294	-0.901903
C	2.730945	-0.144617	-0.962004
C	-6.699482	2.364831	1.703257
C	-7.159320	0.489939	-2.406145
C	5.036704	2.930997	-1.718762
C	8.141688	0.341421	-0.122242
H	-0.558127	-0.738369	1.930034
H	2.787961	-3.456885	1.017725
H	-2.062128	-2.644471	-1.603901
H	0.626279	-0.435419	-1.140313
H	-2.395090	0.899976	1.820530
H	4.885247	-2.247929	0.593996
H	-3.897455	-1.027218	-1.708484
H	2.718735	0.782386	-1.521381
H	-7.086811	3.378198	1.760740
H	-5.804155	2.287772	2.319855
H	-7.454011	1.668531	2.067416
H	-7.977691	1.141485	-2.101006
H	-6.978502	0.615626	-3.469874
H	-7.425499	-0.547491	-2.205884
H	5.991552	3.413605	-1.920240
H	4.896493	2.097271	-2.405990
H	4.233582	3.647380	-1.866908
H	7.910262	-0.600216	-0.619485
H	9.079917	0.729774	-0.508157
H	8.237155	0.173196	0.950564

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	1.770320
S1	C12	1.768925
S2	P4	1.914981
S3	P5	1.912853
P4	O8	1.591326
P4	O9	1.591603
P4	O6	1.617927
P5	O11	1.592361
P5	O10	1.587309
P5	O7	1.624149
O6	C14	1.375923
O7	C15	1.380701
O8	C24	1.433302
O9	C25	1.434287
O10	C26	1.438520
O11	C27	1.433251
C12	C16	1.392641
C12	C18	1.388677
C13	C17	1.392904
C13	C19	1.391356
C14	C20	1.387997
C14	C22	1.385446
C15	C21	1.384599
C15	C23	1.384963
C16	H28	1.082191
C16	C20	1.383121
C17	H29	1.082787
C17	C21	1.385339
C18	C22	1.387799
C18	H30	1.081835
C19	C23	1.386304
C19	H31	1.081789
C20	H32	1.082222
C21	H33	1.081942
C22	H34	1.081764
C23	H35	1.082768
C24	H37	1.089836
C24	H36	1.086389
C24	H38	1.089385
C25	H39	1.089657
C25	H40	1.086283
C25	H41	1.089595
C26	H43	1.089514
C26	H42	1.088687
C26	H44	1.086350
C27	H47	1.090104
C27	H46	1.086288
C27	H45	1.089720

Solvation input


CPCM Dielectric	-0.03940336Eh
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	-2950.72241773	Eh
Nuclear Repulsion	3261.83824395	Eh
Electronic Energy	-6212.56066168	Eh
One Electron Energy	-10555.24239409	Eh
Two Electron Energy	4342.68173241	Eh
Potential Energy	-5893.27424350	Eh
Kinetic Energy	2942.55182577	Eh
Virial Ratio	2.00277670
Dispersion correction	-0.023649526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25868	0.16112	-0.09756
y	6.59189	-5.48277	1.10912
z	-8.24436	5.95280	-2.29156
μ [Debye]			6.47582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72241773	Eh
Final Single Point Energy	-2950.74606726
CPCM Dielectric	-0.03940336	Eh
Nuclear Repulsion	3261.83824395	Eh
Dispersion correction	-0.023649526	Eh

Report data

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