Temephos_CONF306_water

Title:	Temephos_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392123
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_CONF306_water
S	0.092595	-3.325186	0.550590
S	-5.451872	0.737352	2.191223
S	5.662872	0.972981	1.465474
P	-5.413781	0.884934	0.280091
P	5.387219	1.224310	-0.413000
O	-4.949488	-0.427986	-0.542377
O	4.630088	0.032070	-1.201297
O	-4.447424	1.983617	-0.344833
O	-6.792520	1.194806	-0.450492
O	4.499463	2.461497	-0.874676
O	6.681563	1.390565	-1.322779
C	-1.368161	-2.387966	0.211743
C	1.403630	-2.262500	0.025553
C	-3.752794	-1.067695	-0.267871
C	3.557787	-0.694886	-0.740649
C	-1.456868	-1.459894	-0.821417
C	1.497381	-0.941442	0.452718
C	-2.489347	-2.657463	0.991930
C	2.402779	-2.792937	-0.782123
C	-2.644362	-0.783689	-1.048845
C	2.558210	-0.146353	0.053792
C	-3.688092	-2.006280	0.747182
C	3.490934	-2.016586	-1.148868
C	-4.308294	3.279884	0.252067
C	-8.005557	0.538339	-0.059182
C	4.708433	3.769068	-0.324449
C	7.870845	0.629180	-1.075171
H	-0.603834	-1.248901	-1.452129
H	0.732895	-0.513864	1.088179
H	-2.434873	-3.372722	1.802886
H	2.340190	-3.815479	-1.130440
H	-2.709316	-0.057756	-1.848818
H	2.584743	0.887489	0.369900
H	-4.558859	-2.226800	1.349242
H	4.272355	-2.433308	-1.770752
H	-5.233605	3.848721	0.166965
H	-3.521205	3.789703	-0.296183
H	-4.024308	3.200194	1.300873
H	-7.967426	-0.524508	-0.296449
H	-8.195147	0.667183	1.006219
H	-8.807350	1.003718	-0.625478
H	3.959738	4.415805	-0.773128
H	4.578182	3.762850	0.757142
H	5.701025	4.144747	-0.571635
H	8.609249	0.968336	-1.796282
H	8.243655	0.804437	-0.066772
H	7.691502	-0.436085	-1.218395

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	1.767421
S1	C12	1.768334
S2	P4	1.917200
S3	P5	1.915154
P4	O9	1.590815
P4	O8	1.591063
P4	O6	1.617337
P5	O10	1.591190
P5	O11	1.590806
P5	O7	1.617435
O6	C14	1.384434
O7	C15	1.374951
O8	C24	1.433860
O9	C25	1.433712
O10	C26	1.433932
O11	C27	1.433670
C12	C18	1.392257
C12	C16	1.391620
C13	C19	1.389965
C13	C17	1.391565
C14	C22	1.384002
C14	C20	1.385352
C15	C21	1.389669
C15	C23	1.384920
C16	C20	1.385323
C16	H28	1.081657
C17	C21	1.384437
C17	H29	1.082161
C18	H30	1.082688
C18	C22	1.385976
C19	C23	1.386111
C19	H31	1.082051
C20	H32	1.082199
C21	H33	1.081415
C22	H34	1.081360
C23	H35	1.082135
C24	H36	1.089504
C24	H38	1.089492
C24	H37	1.086279
C25	H41	1.086343
C25	H40	1.089782
C25	H39	1.089676
C26	H43	1.089423
C26	H44	1.089713
C26	H42	1.086336
C27	H45	1.086402
C27	H46	1.089298
C27	H47	1.089709

Solvation input


CPCM Dielectric	-0.03477145Eh
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	-2950.72056701	Eh
Nuclear Repulsion	3276.96857739	Eh
Electronic Energy	-6227.68914441	Eh
One Electron Energy	-10585.64745172	Eh
Two Electron Energy	4357.95830731	Eh
Potential Energy	-5893.28404119	Eh
Kinetic Energy	2942.56347418	Eh
Virial Ratio	2.00277210
Dispersion correction	-0.022744084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59586	-0.29228	0.30358
y	10.30920	-8.82769	1.48152
z	-4.14034	2.62094	-1.51940
μ [Debye]			5.44895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72056701	Eh
Final Single Point Energy	-2950.7433111
CPCM Dielectric	-0.03477145	Eh
Nuclear Repulsion	3276.96857739	Eh
Dispersion correction	-0.022744084	Eh

Report data

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