Fenamiphos_CONF643_octanol

Title:	Fenamiphos_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383591
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_CONF643_octanol
S	-4.611517	-1.107629	-0.185018
P	1.972233	0.802235	0.635988
O	0.708661	1.484057	-0.137996
O	3.092858	1.860304	0.238490
O	1.824984	0.707141	2.103281
N	2.263350	-0.632414	-0.101193
C	2.266481	-1.932015	0.577585
C	3.349938	-2.813156	-0.024262
C	0.899159	-2.597362	0.515678
C	-0.522893	0.866732	-0.105816
C	-2.243658	-0.364394	-1.271735
C	-0.989346	0.232213	-1.247147
C	3.582426	2.056685	-1.096502
C	-1.298765	0.906777	1.038351
C	-3.030107	-0.330480	-0.107471
C	-2.549580	0.307452	1.031345
C	-2.741470	-1.026588	-2.520003
C	4.603406	3.165174	-1.061581
C	-5.278235	-0.867233	1.470422
H	2.517638	-1.747937	1.622868
H	2.212422	-0.678359	-1.111269
H	3.377888	-3.780462	0.478549
H	3.166453	-2.998864	-1.085230
H	4.334839	-2.355531	0.075024
H	0.136852	-1.978900	0.992027
H	0.914153	-3.559933	1.029800
H	0.594269	-2.777318	-0.517686
H	-0.372023	0.210501	-2.137717
H	4.033451	1.129940	-1.461468
H	2.757464	2.317291	-1.764285
H	-0.947977	1.413375	1.927719
H	-3.140989	0.353108	1.934908
H	-2.004660	-0.963964	-3.319462
H	-2.963498	-2.084113	-2.358027
H	-3.660772	-0.559877	-2.882441
H	4.990230	3.333264	-2.066931
H	4.164019	4.099969	-0.711788
H	5.445746	2.912976	-0.416766
H	-5.419248	0.186206	1.707921
H	-4.662397	-1.342363	2.232675
H	-6.254928	-1.349466	1.472781

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	C19	1.800773
S1	C15	1.763755
P2	O3	1.631118
P2	O5	1.477726
P2	O4	1.591639
P2	N6	1.639025
O3	C10	1.377988
O4	C13	1.435425
N6	H21	1.012402
N6	C7	1.466190
C7	H20	1.090679
C7	C9	1.521870
C7	C8	1.520693
C8	H22	1.090542
C8	H23	1.092615
C8	H24	1.090554
C9	H26	1.091370
C9	H25	1.091108
C9	H27	1.092329
C10	C12	1.386661
C10	C14	1.383004
C11	C12	1.389188
C11	C15	1.405405
C11	C17	1.498162
C12	H28	1.083824
C13	C18	1.507437
C13	H29	1.093380
C13	H30	1.092892
C14	C16	1.387003
C14	H31	1.081975
C15	C16	1.390958
C16	H32	1.080868
C17	H33	1.089011
C17	H35	1.092839
C17	H34	1.092654
C18	H37	1.090531
C18	H38	1.090379
C18	H36	1.090237
C19	H40	1.089052
C19	H41	1.089258
C19	H39	1.089047

Solvation input


CPCM Dielectric	-0.03508516Eh
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	-1528.85479734	Eh
Nuclear Repulsion	1832.40807850	Eh
Electronic Energy	-3361.26287584	Eh
One Electron Energy	-5740.78964213	Eh
Two Electron Energy	2379.52676629	Eh
Potential Energy	-3052.54619089	Eh
Kinetic Energy	1523.69139355	Eh
Virial Ratio	2.00338875
Dispersion correction	-0.019625098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.32572	-7.36756	-0.04184
y	-10.62197	9.56786	-1.05411
z	-6.98877	4.84671	-2.14207
μ [Debye]			6.06918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85479734	Eh
Final Single Point Energy	-1528.87442244
CPCM Dielectric	-0.03508516	Eh
Nuclear Repulsion	1832.4080785	Eh
Dispersion correction	-0.019625098	Eh

Report data

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