Fenamiphos_CONF3_octanol

Title:	Fenamiphos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383636
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_CONF3_octanol
S	-5.155066	0.217079	0.184366
P	1.933310	0.234775	0.151866
O	0.672295	-0.517253	-0.546554
O	1.934280	1.582160	-0.706324
O	1.817926	0.392585	1.619505
N	3.244743	-0.621547	-0.328608
C	3.795345	-1.730941	0.458689
C	5.241946	-1.944044	0.044628
C	2.975675	-3.006639	0.324589
C	-0.656980	-0.255911	-0.326933
C	-2.917664	-1.062445	-0.655069
C	-1.547058	-1.208040	-0.808222
C	2.591034	2.772048	-0.226430
C	-1.137884	0.868471	0.322035
C	-3.406278	0.076352	0.007211
C	-2.508752	1.023510	0.482558
C	-3.849634	-2.108341	-1.185350
C	4.097625	2.676716	-0.262241
C	-5.358597	1.746585	1.108700
H	3.782718	-1.414852	1.503369
H	3.398410	-0.699819	-1.327409
H	5.702059	-2.722196	0.654269
H	5.313597	-2.257135	-0.999828
H	5.826450	-1.031515	0.166484
H	1.955996	-2.869261	0.687380
H	3.422226	-3.814167	0.907032
H	2.923682	-3.334011	-0.716022
H	-1.160922	-2.085131	-1.314443
H	2.242657	3.565789	-0.885845
H	2.240122	3.003309	0.781268
H	-0.487769	1.639809	0.710452
H	-2.855898	1.910219	0.994238
H	-3.299645	-2.920103	-1.659067
H	-4.461686	-2.542858	-0.391426
H	-4.536756	-1.697861	-1.929168
H	4.459818	2.405663	-1.254339
H	4.515397	3.652514	-0.010464
H	4.486709	1.958152	0.459083
H	-4.885859	1.699440	2.089006
H	-6.431014	1.870170	1.254597
H	-4.989831	2.612366	0.560202

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	1.798668
S1	C15	1.763363
P2	N6	1.638292
P2	O4	1.597478
P2	O5	1.480602
P2	O3	1.625883
O3	C10	1.372408
O4	C13	1.441339
N6	H21	1.013580
N6	C7	1.467567
C7	H20	1.091526
C7	C8	1.519708
C7	C9	1.522251
C8	H24	1.090506
C8	H23	1.092725
C8	H22	1.090361
C9	H27	1.092130
C9	H25	1.090979
C9	H26	1.091215
C10	C12	1.389398
C10	C14	1.384436
C11	C15	1.405068
C11	C12	1.386800
C11	C17	1.497887
C12	H28	1.083812
C13	C18	1.510029
C13	H30	1.091822
C13	H29	1.089137
C14	H31	1.080962
C14	C16	1.388915
C15	C16	1.388746
C16	H32	1.081009
C17	H33	1.088969
C17	H35	1.092655
C17	H34	1.092579
C18	H38	1.089967
C18	H37	1.090920
C18	H36	1.090372
C19	H39	1.089359
C19	H40	1.089329
C19	H41	1.089227

Solvation input


CPCM Dielectric	-0.03008928Eh
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	-1528.85399454	Eh
Nuclear Repulsion	1800.59286887	Eh
Electronic Energy	-3329.44686340	Eh
One Electron Energy	-5677.72126844	Eh
Two Electron Energy	2348.27440504	Eh
Potential Energy	-3052.54822122	Eh
Kinetic Energy	1523.69422668	Eh
Virial Ratio	2.00338635
Dispersion correction	-0.018341170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86916	-13.89490	0.97426
y	-3.07247	3.54260	0.47013
z	-0.10737	-0.89344	-1.00081
μ [Debye]			3.74588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85399454	Eh
Final Single Point Energy	-1528.87233571
CPCM Dielectric	-0.03008928	Eh
Nuclear Repulsion	1800.59286887	Eh
Dispersion correction	-0.018341170	Eh

Report data

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