Fenamiphos_CONF513_octanol

Title:	Fenamiphos_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383608
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_CONF513_octanol
S	-4.466280	-1.033091	-0.260065
P	2.086268	0.799351	0.755169
O	0.835666	1.575536	0.051814
O	3.252914	1.824005	0.409983
O	1.960698	0.603407	2.216275
N	2.304269	-0.606604	-0.057959
C	2.210790	-1.942445	0.536502
C	3.321254	-2.820347	-0.019764
C	0.837962	-2.559632	0.312203
C	-0.400862	0.967407	0.022445
C	-2.109496	-0.155716	-1.263213
C	-0.862619	0.448727	-1.177312
C	3.415770	2.616674	-0.775867
C	-1.176995	0.888644	1.164049
C	-2.897306	-0.244667	-0.102674
C	-2.423424	0.282498	1.094328
C	-2.591004	-0.705754	-2.570240
C	3.658655	1.805211	-2.026078
C	-5.135796	-0.971156	1.409123
H	2.370928	-1.826776	1.608762
H	2.280682	-0.590092	-1.069527
H	3.291046	-3.811489	0.434609
H	3.221770	-2.950327	-1.100406
H	4.302801	-2.389294	0.180062
H	0.051364	-1.950118	0.760199
H	0.783730	-3.553069	0.760894
H	0.622027	-2.663205	-0.753377
H	-0.243821	0.520015	-2.064152
H	2.555336	3.276458	-0.899999
H	4.280431	3.245292	-0.566331
H	-0.831263	1.303311	2.101734
H	-3.015391	0.231966	1.997394
H	-1.847447	-0.563761	-3.353182
H	-2.801677	-1.775707	-2.504674
H	-3.512069	-0.218078	-2.898289
H	3.926643	2.484978	-2.835959
H	4.482257	1.102235	-1.898007
H	2.772417	1.257352	-2.350005
H	-5.283919	0.051005	1.753766
H	-4.518332	-1.518587	2.120109
H	-6.109221	-1.457651	1.360251

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	1.762970
S1	C19	1.799521
P2	O4	1.590639
P2	O3	1.631311
P2	O5	1.479524
P2	N6	1.638722
O3	C10	1.378291
O4	C13	1.435648
N6	H21	1.011978
N6	C7	1.465126
C7	C9	1.521804
C7	H20	1.090305
C7	C8	1.520945
C8	H23	1.092968
C8	H24	1.090491
C8	H22	1.090747
C9	H26	1.091413
C9	H25	1.091304
C9	H27	1.092161
C10	C12	1.386241
C10	C14	1.382695
C11	C12	1.388320
C11	C15	1.405492
C11	C17	1.497568
C12	H28	1.083733
C13	H29	1.091362
C13	H30	1.089360
C13	C18	1.510130
C14	C16	1.387753
C14	H31	1.082004
C15	C16	1.391144
C16	H32	1.080975
C17	H35	1.092614
C17	H33	1.089053
C17	H34	1.092466
C18	H36	1.090783
C18	H38	1.091099
C18	H37	1.090366
C19	H40	1.089240
C19	H41	1.089322
C19	H39	1.088822

Solvation input


CPCM Dielectric	-0.03458081Eh
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	-1528.85217991	Eh
Nuclear Repulsion	1855.49114244	Eh
Electronic Energy	-3384.34332235	Eh
One Electron Energy	-5786.85357555	Eh
Two Electron Energy	2402.51025321	Eh
Potential Energy	-3052.54350701	Eh
Kinetic Energy	1523.69132710	Eh
Virial Ratio	2.00338707
Dispersion correction	-0.020739150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24185	-4.59683	-0.35498
y	-12.12363	11.50043	-0.62320
z	-9.73056	7.48800	-2.24256
μ [Debye]			5.98455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85217991	Eh
Final Single Point Energy	-1528.87291906
CPCM Dielectric	-0.03458081	Eh
Nuclear Repulsion	1855.49114244	Eh
Dispersion correction	-0.020739150	Eh

Report data

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