Fenamiphos_CONF42_octanol

Title:	Fenamiphos_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383614
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_CONF42_octanol
S	-5.041210	0.616612	0.138236
P	1.863808	-0.022942	0.230401
O	0.661861	-0.805495	-0.536557
O	1.788222	1.380624	-0.528992
O	1.715201	0.024491	1.703507
N	3.236853	-0.752861	-0.287765
C	3.825815	-1.908661	0.396997
C	5.297324	-1.991945	0.026690
C	3.093155	-3.205856	0.083553
C	-0.656690	-0.458588	-0.326689
C	-2.667804	0.583589	-1.162541
C	-1.324918	0.260618	-1.305321
C	2.340943	2.576398	0.052200
C	-1.315750	-0.862809	0.819140
C	-3.338999	0.178248	0.003537
C	-2.656349	-0.543100	0.977667
C	-3.375720	1.352054	-2.235983
C	3.850369	2.572444	0.102949
C	-5.507783	-0.002945	1.761941
H	3.752480	-1.713896	1.468646
H	3.414875	-0.725063	-1.285285
H	5.821084	-1.068432	0.275729
H	5.780643	-2.808653	0.563552
H	5.425575	-2.177861	-1.042524
H	3.105230	-3.414279	-0.988524
H	2.052654	-3.168946	0.408858
H	3.564349	-4.048255	0.592443
H	-0.796496	0.566430	-2.200535
H	1.982883	3.385263	-0.583422
H	1.918040	2.728165	1.047305
H	-0.804392	-1.438404	1.579413
H	-3.155037	-0.871731	1.878667
H	-3.770496	2.299535	-1.861544
H	-2.704673	1.578607	-3.063179
H	-4.221577	0.792365	-2.642338
H	4.191427	3.552964	0.437843
H	4.241233	1.833077	0.802136
H	4.284963	2.385821	-0.879517
H	-6.550570	0.279316	1.903068
H	-4.921859	0.454706	2.557922
H	-5.438856	-1.087912	1.825965

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	1.762904
S1	C19	1.799433
P2	O4	1.597620
P2	N6	1.639064
P2	O3	1.626435
P2	O5	1.481342
O3	C10	1.379480
O4	C13	1.439847
N6	H21	1.013662
N6	C7	1.466850
C7	H20	1.091670
C7	C8	1.519672
C7	C9	1.522417
C8	H22	1.090514
C8	H24	1.092809
C8	H23	1.090335
C9	H25	1.092216
C9	H26	1.090792
C9	H27	1.091159
C10	C12	1.386184
C10	C14	1.382273
C11	C12	1.388539
C11	C17	1.497986
C11	C15	1.405184
C12	H28	1.083586
C13	C18	1.510284
C13	H29	1.089259
C13	H30	1.091840
C14	H31	1.082040
C14	C16	1.387282
C15	C16	1.391145
C16	H32	1.080967
C17	H33	1.092599
C17	H34	1.088983
C17	H35	1.092635
C18	H36	1.090823
C18	H37	1.090092
C18	H38	1.090385
C19	H41	1.089038
C19	H40	1.089191
C19	H39	1.089492

Solvation input


CPCM Dielectric	-0.02971137Eh
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	-1528.85517196	Eh
Nuclear Repulsion	1809.77827806	Eh
Electronic Energy	-3338.63345002	Eh
One Electron Energy	-5696.29996874	Eh
Two Electron Energy	2357.66651872	Eh
Potential Energy	-3052.56189784	Eh
Kinetic Energy	1523.70672588	Eh
Virial Ratio	2.00337890
Dispersion correction	-0.018410257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92195	-14.14873	0.77323
y	-2.36426	2.37993	0.01567
z	-0.03420	-0.74024	-0.77443
μ [Debye]			2.78193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85517196	Eh
Final Single Point Energy	-1528.87358222
CPCM Dielectric	-0.02971137	Eh
Nuclear Repulsion	1809.77827806	Eh
Dispersion correction	-0.018410257	Eh

Report data

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