Fenamiphos_CONF382_octanol

Title:	Fenamiphos_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383617
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF382_octanol
S	-4.643103	-0.964175	0.074591
P	2.072383	0.535590	0.210623
O	0.764667	1.419816	-0.210576
O	3.197562	1.616235	-0.110371
O	2.006928	0.018135	1.597745
N	2.289465	-0.620335	-0.919735
C	2.280129	-2.060785	-0.656685
C	3.373021	-2.729536	-1.475501
C	0.912512	-2.668234	-0.931023
C	-0.486026	0.846209	-0.154058
C	-2.383395	0.083668	1.129603
C	-1.112659	0.638694	1.065965
C	3.307705	2.847194	0.631375
C	-1.121407	0.503570	-1.332683
C	-3.031888	-0.264084	-0.067806
C	-2.395124	-0.045209	-1.285200
C	-3.038579	-0.135935	2.458481
C	4.266721	2.706740	1.787298
C	-5.162231	-1.182555	-1.633719
H	2.514572	-2.195244	0.399886
H	2.238632	-0.355763	-1.895527
H	3.202525	-2.599516	-2.546897
H	4.353621	-2.317064	-1.235922
H	3.401035	-3.801056	-1.274324
H	0.146496	-2.216601	-0.298641
H	0.917963	-3.741090	-0.731475
H	0.619791	-2.524241	-1.973497
H	-0.615343	0.924486	1.984330
H	3.667944	3.586889	-0.083313
H	2.328084	3.183799	0.978188
H	-0.635268	0.665502	-2.286490
H	-2.875431	-0.303042	-2.218826
H	-3.256308	-1.192410	2.632118
H	-2.398224	0.204495	3.270797
H	-3.985841	0.402843	2.537073
H	4.391398	3.677393	2.269172
H	3.897469	2.007079	2.536895
H	5.249371	2.373028	1.452708
H	-4.535303	-1.893808	-2.169341
H	-5.199332	-0.237590	-2.174122
H	-6.172521	-1.587819	-1.590026

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	C15	1.762503
S1	C19	1.798751
P2	O3	1.633825
P2	O5	1.481942
P2	O4	1.592752
P2	N6	1.631256
O3	C10	1.377117
O4	C13	1.441381
N6	C7	1.464301
N6	H21	1.012301
C7	C9	1.521391
C7	H20	1.090589
C7	C8	1.520559
C8	H23	1.090462
C8	H24	1.090602
C8	H22	1.092641
C9	H26	1.091269
C9	H25	1.091174
C9	H27	1.092324
C10	C12	1.387151
C10	C14	1.382124
C11	C17	1.497801
C11	C12	1.388119
C11	C15	1.405440
C12	H28	1.082772
C13	H30	1.092355
C13	H29	1.089816
C13	C18	1.508508
C14	H31	1.082728
C14	C16	1.387720
C15	C16	1.391195
C16	H32	1.081124
C17	H35	1.092595
C17	H34	1.088946
C17	H33	1.092564
C18	H36	1.090832
C18	H37	1.089848
C18	H38	1.090374
C19	H41	1.089419
C19	H39	1.088949
C19	H40	1.089206

Solvation input


CPCM Dielectric	-0.02973926Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85491581	Eh
Nuclear Repulsion	1833.42195167	Eh
Electronic Energy	-3362.27686748	Eh
One Electron Energy	-5743.37696969	Eh
Two Electron Energy	2381.10010221	Eh
Potential Energy	-3052.56535463	Eh
Kinetic Energy	1523.71043881	Eh
Virial Ratio	2.00337628
Dispersion correction	-0.019403792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51170	-5.80783	-0.29613
y	-7.87797	7.91782	0.03985
z	-2.99500	0.96117	-2.03383
μ [Debye]			5.22508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85491581	Eh
Final Single Point Energy	-1528.87431961
CPCM Dielectric	-0.02973926	Eh
Nuclear Repulsion	1833.42195167	Eh
Dispersion correction	-0.019403792	Eh

Report data

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