Fenamiphos_CONF687_octanol

Title:	Fenamiphos_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383586
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_CONF687_octanol
S	-4.769754	-0.818644	-0.241672
P	1.987211	0.363902	0.764122
O	0.687130	1.315103	0.570980
O	3.109512	1.483777	0.942462
O	1.983438	-0.531658	1.941857
N	2.118013	-0.415231	-0.667296
C	2.906242	-1.637821	-0.843405
C	3.748794	-1.525930	-2.103182
C	2.003453	-2.861301	-0.863709
C	-0.568574	0.785278	0.360229
C	-2.540046	-0.318471	1.205986
C	-1.254278	0.170144	1.396786
C	3.484407	2.397506	-0.099760
C	-1.152678	0.922048	-0.884308
C	-3.136156	-0.182598	-0.059284
C	-2.437344	0.439768	-1.088720
C	-3.270525	-0.972527	2.338162
C	4.988331	2.446715	-0.196094
C	-5.183245	-0.437601	-1.951111
H	3.583409	-1.723742	0.009484
H	1.758560	0.010291	-1.510806
H	4.353028	-2.422696	-2.241890
H	3.120166	-1.410658	-2.989272
H	4.424672	-0.670990	-2.053638
H	1.432545	-2.936392	0.062542
H	2.588922	-3.775855	-0.971086
H	1.296776	-2.814579	-1.694854
H	-0.794665	0.083069	2.373613
H	3.056588	2.097537	-1.060017
H	3.074290	3.377519	0.149820
H	-0.620166	1.409099	-1.691556
H	-2.878393	0.562200	-2.067952
H	-3.553513	-2.000095	2.097579
H	-2.654989	-1.003059	3.235863
H	-4.190794	-0.437912	2.586080
H	5.281330	3.194350	-0.934112
H	5.442173	2.723848	0.756034
H	5.399686	1.486290	-0.509254
H	-4.521544	-0.938158	-2.656649
H	-5.189384	0.634576	-2.142829
H	-6.193099	-0.815536	-2.106863

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	1.762516
S1	C19	1.799542
P2	O4	1.595458
P2	N6	1.634966
P2	O5	1.479561
P2	O3	1.622436
O3	C10	1.379102
O4	C13	1.435853
N6	H21	1.010834
N6	C7	1.465280
C7	C9	1.520639
C7	H20	1.092409
C7	C8	1.519688
C8	H24	1.090957
C8	H22	1.090196
C8	H23	1.092527
C9	H25	1.090649
C9	H26	1.091198
C9	H27	1.091960
C10	C14	1.381577
C10	C12	1.386734
C11	C15	1.405246
C11	C17	1.497735
C11	C12	1.388650
C12	H28	1.083059
C13	H30	1.091289
C13	C18	1.507809
C13	H29	1.093208
C14	C16	1.387352
C14	H31	1.082791
C15	C16	1.391192
C16	H32	1.080930
C17	H34	1.088891
C17	H35	1.092782
C17	H33	1.092638
C18	H36	1.090632
C18	H38	1.090733
C18	H37	1.090561
C19	H41	1.089449
C19	H39	1.089123
C19	H40	1.089200

Solvation input


CPCM Dielectric	-0.03680058Eh
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	-1528.85447000	Eh
Nuclear Repulsion	1817.39872745	Eh
Electronic Energy	-3346.25319745	Eh
One Electron Energy	-5710.80281351	Eh
Two Electron Energy	2364.54961606	Eh
Potential Energy	-3052.55649576	Eh
Kinetic Energy	1523.70202576	Eh
Virial Ratio	2.00338153
Dispersion correction	-0.018886891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74473	-10.73195	0.01278
y	-5.35877	6.08646	0.72769
z	-14.13280	10.68189	-3.45091
μ [Debye]			8.96446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85447	Eh
Final Single Point Energy	-1528.87335689
CPCM Dielectric	-0.03680058	Eh
Nuclear Repulsion	1817.39872745	Eh
Dispersion correction	-0.018886891	Eh

Report data

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