Temephos_CONF391_octanol

Title:	Temephos_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392464
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_CONF391_octanol
S	0.119732	-3.319161	0.560367
S	-4.597741	1.598900	2.570572
S	3.776674	2.299710	-1.164157
P	-5.393633	0.935249	0.958536
P	5.248435	1.084186	-1.000896
O	-4.383334	0.438748	-0.198766
O	4.936083	-0.465959	-1.342447
O	-6.296491	1.944522	0.121788
O	-6.346242	-0.333012	1.080184
O	6.517553	1.334492	-1.927528
O	5.921703	0.939057	0.433449
C	-1.195835	-2.153776	0.340529
C	1.531115	-2.416092	-0.012543
C	-3.336408	-0.426473	0.033684
C	3.798897	-1.096359	-0.885582
C	-1.023463	-0.786039	0.533736
C	2.633668	-2.294534	0.823745
C	-2.452091	-2.647935	0.003789
C	1.577275	-1.884023	-1.299216
C	-2.090831	0.080772	0.368295
C	3.776741	-1.640025	0.386778
C	-3.529525	-1.786665	-0.136065
C	2.704179	-1.206588	-1.731194
C	-5.901813	3.306354	-0.075421
C	-7.318213	-0.428356	2.127428
C	6.371851	1.663794	-3.313453
C	6.161051	2.082218	1.261842
H	-0.056224	-0.383705	0.805096
H	2.605295	-2.702183	1.825727
H	-2.598016	-3.707625	-0.163724
H	0.729588	-1.984417	-1.964802
H	-1.950820	1.146082	0.496575
H	4.636857	-1.556717	1.037801
H	-4.502098	-2.173474	-0.411446
H	2.739370	-0.783482	-2.726727
H	-6.727775	3.800981	-0.579886
H	-5.010683	3.371271	-0.700358
H	-5.713630	3.804848	0.875610
H	-8.082862	0.342148	2.025730
H	-7.782870	-1.406261	2.032297
H	-6.849578	-0.347211	3.108206
H	5.952556	0.828003	-3.874364
H	5.740049	2.542215	-3.445941
H	7.368645	1.880413	-3.688617
H	6.903120	2.743849	0.814909
H	5.240254	2.636907	1.441410
H	6.542498	1.705068	2.206993

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	1.770808
S1	C12	1.771205
S2	P4	1.916386
S3	P5	1.915785
P4	O9	1.590833
P4	O6	1.614486
P4	O8	1.591833
P5	O11	1.591131
P5	O10	1.591214
P5	O7	1.617767
O6	C14	1.377931
O7	C15	1.378159
O8	C24	1.431520
O9	C25	1.431970
O10	C26	1.431942
O11	C27	1.431901
C12	C16	1.392029
C12	C18	1.391318
C13	C17	1.389164
C13	C19	1.393110
C14	C22	1.384280
C14	C20	1.385902
C15	C21	1.383822
C15	C23	1.387666
C16	H28	1.082155
C16	C20	1.384921
C17	C21	1.387782
C17	H29	1.082105
C18	H30	1.082727
C18	C22	1.386438
C19	C23	1.383993
C19	H31	1.082431
C20	H32	1.082102
C21	H33	1.081929
C22	H34	1.082291
C23	H35	1.082286
C24	H37	1.090355
C24	H36	1.086901
C24	H38	1.090123
C25	H41	1.090013
C25	H40	1.086855
C25	H39	1.090278
C26	H42	1.090402
C26	H44	1.086863
C26	H43	1.090115
C27	H45	1.090033
C27	H47	1.086763
C27	H46	1.089859

Solvation input


CPCM Dielectric	-0.02982576Eh
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	-2950.73694927	Eh
Nuclear Repulsion	3287.99941228	Eh
Electronic Energy	-6238.73636154	Eh
One Electron Energy	-10607.96900739	Eh
Two Electron Energy	4369.23264585	Eh
Potential Energy	-5893.30413800	Eh
Kinetic Energy	2942.56718874	Eh
Virial Ratio	2.00277641
Dispersion correction	-0.023114503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54808	0.82218	0.27410
y	6.91805	-6.38303	0.53503
z	-1.33625	0.62676	-0.70949
μ [Debye]			2.36368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73694927	Eh
Final Single Point Energy	-2950.76006377
CPCM Dielectric	-0.02982576	Eh
Nuclear Repulsion	3287.99941228	Eh
Dispersion correction	-0.023114503	Eh

Report data

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