Temephos_CONF881_octanol

Title:	Temephos_CONF881_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392262
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_CONF881_octanol
S	-0.039686	-3.257644	-0.623204
S	-3.887243	2.378083	1.007034
S	6.690261	2.192580	0.561408
P	-5.252029	1.081264	0.670112
P	5.461547	1.003645	-0.296617
O	-4.953361	-0.451330	1.098572
O	4.340201	0.480525	0.739570
O	-5.664327	0.852743	-0.856681
O	-6.582774	1.368803	1.487277
O	4.674449	1.568213	-1.565932
O	6.006374	-0.378563	-0.867364
C	-1.487935	-2.389558	-0.091958
C	1.246613	-2.108018	-0.225016
C	-3.802982	-1.093031	0.690221
C	3.327544	-0.384216	0.369344
C	-2.597334	-2.375459	-0.928129
C	2.422270	-2.597107	0.333192
C	-1.554866	-1.770697	1.154322
C	1.125943	-0.747408	-0.494705
C	-3.764471	-1.735566	-0.534963
C	3.473228	-1.737617	0.617346
C	-2.704881	-1.103702	1.537984
C	2.159575	0.118998	-0.183630
C	-5.756860	1.936570	-1.785173
C	-7.708680	0.477519	1.481494
C	4.247625	2.931791	-1.646328
C	7.027903	-0.405709	-1.870540
H	-2.556308	-2.852463	-1.898976
H	2.524036	-3.650681	0.560115
H	-0.705614	-1.789798	1.825067
H	0.221610	-0.351386	-0.938233
H	-4.627418	-1.737426	-1.187169
H	4.383837	-2.119617	1.060242
H	-2.753401	-0.610632	2.499994
H	2.047464	1.180181	-0.365532
H	-6.551393	2.630310	-1.506389
H	-5.991283	1.496775	-2.752234
H	-4.811555	2.475511	-1.854791
H	-7.931801	0.103875	0.481972
H	-7.535630	-0.361126	2.154774
H	-8.559812	1.051879	1.839146
H	5.095958	3.612193	-1.563858
H	3.781691	3.053434	-2.621893
H	3.517703	3.169037	-0.870432
H	6.636372	-0.079057	-2.833935
H	7.875080	0.221560	-1.590048
H	7.361254	-1.437091	-1.950739

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	1.770525
S1	C12	1.770091
S2	P4	1.912563
S3	P5	1.912985
P4	O9	1.587866
P4	O8	1.597907
P4	O6	1.619143
P5	O7	1.613925
P5	O10	1.596691
P5	O11	1.591568
O6	C14	1.379095
O7	C15	1.382143
O8	C24	1.430154
O9	C25	1.435996
O10	C26	1.431079
O11	C27	1.431999
C12	C16	1.389297
C12	C18	1.393084
C13	C17	1.390314
C13	C19	1.392319
C14	C22	1.387315
C14	C20	1.383983
C15	C21	1.383627
C15	C23	1.386779
C16	H28	1.082479
C16	C20	1.387895
C17	H29	1.082529
C17	C21	1.387076
C18	C22	1.383696
C18	H30	1.082355
C19	H31	1.082298
C19	C23	1.384132
C20	H32	1.081690
C21	H33	1.082261
C22	H34	1.082098
C23	H35	1.082482
C24	H38	1.090369
C24	H36	1.090999
C24	H37	1.087925
C25	H40	1.089301
C25	H39	1.090155
C25	H41	1.087304
C26	H44	1.091369
C26	H43	1.087942
C26	H42	1.090604
C27	H45	1.090013
C27	H47	1.086878
C27	H46	1.090803

Solvation input


CPCM Dielectric	-0.03409778Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73562675	Eh
Nuclear Repulsion	3299.92772085	Eh
Electronic Energy	-6250.66334761	Eh
One Electron Energy	-10631.07596618	Eh
Two Electron Energy	4380.41261857	Eh
Potential Energy	-5893.28187345	Eh
Kinetic Energy	2942.54624669	Eh
Virial Ratio	2.00278309
Dispersion correction	-0.023938325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32458	5.96884	-2.35574
y	1.55070	-2.28870	-0.73799
z	-11.59481	9.18475	-2.41006
μ [Debye]			8.76921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73562675	Eh
Final Single Point Energy	-2950.75956508
CPCM Dielectric	-0.03409778	Eh
Nuclear Repulsion	3299.92772085	Eh
Dispersion correction	-0.023938325	Eh

Report data

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