Fenamiphos_CONF475_water

Title:	Fenamiphos_CONF475_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383520
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_CONF475_water
S	-4.475520	-1.086840	-0.202403
P	2.048928	0.774795	0.730342
O	0.818233	1.553956	-0.003288
O	3.224611	1.811377	0.455979
O	1.855197	0.574104	2.185515
N	2.301136	-0.608619	-0.111155
C	2.255599	-1.947319	0.488851
C	3.240206	-2.852226	-0.232623
C	0.847001	-2.521596	0.472031
C	-0.423424	0.941899	-0.012239
C	-2.089686	-0.315116	-1.223335
C	-0.846728	0.301065	-1.165922
C	3.937360	1.950111	-0.786110
C	-1.229739	0.978070	1.109796
C	-2.910479	-0.284890	-0.082795
C	-2.473370	0.364143	1.067842
C	-2.532412	-1.003675	-2.477451
C	3.236298	2.865157	-1.760665
C	-5.220104	-0.790487	1.409818
H	2.581832	-1.847273	1.524680
H	2.135720	-0.590100	-1.110866
H	4.253927	-2.454538	-0.182213
H	3.245259	-3.844295	0.219149
H	2.970717	-2.967606	-1.284740
H	0.152948	-1.886293	1.024753
H	0.829756	-3.511457	0.930231
H	0.477917	-2.619987	-0.551006
H	-0.199985	0.281129	-2.035318
H	4.907483	2.360834	-0.510120
H	4.111921	0.966321	-1.226630
H	-0.908316	1.488156	2.008122
H	-3.091180	0.401729	1.953843
H	-1.768918	-0.937065	-3.250607
H	-2.736850	-2.062872	-2.305225
H	-3.448661	-0.562983	-2.876818
H	3.885783	3.019881	-2.622608
H	2.300538	2.444906	-2.126870
H	3.033561	3.840220	-1.317622
H	-5.349952	0.271956	1.608987
H	-4.651665	-1.252620	2.215102
H	-6.204453	-1.254484	1.375545

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	1.800413
S1	C15	1.762607
P2	O3	1.630925
P2	O5	1.481667
P2	O4	1.591228
P2	N6	1.638768
O3	C10	1.384343
O4	C13	1.438765
N6	H21	1.013473
N6	C7	1.467719
C7	H20	1.090586
C7	C9	1.521258
C7	C8	1.519484
C8	H23	1.090103
C8	H24	1.092194
C8	H22	1.090104
C9	H26	1.090903
C9	H25	1.091247
C9	H27	1.092020
C10	C12	1.385943
C10	C14	1.382178
C11	C12	1.388496
C11	C15	1.405506
C11	C17	1.497640
C12	H28	1.083754
C13	H30	1.091958
C13	H29	1.089037
C13	C18	1.509488
C14	C16	1.387546
C14	H31	1.081892
C15	C16	1.391500
C16	H32	1.080787
C17	H33	1.088637
C17	H35	1.092344
C17	H34	1.092408
C18	H36	1.090283
C18	H38	1.090017
C18	H37	1.089203
C19	H40	1.088656
C19	H41	1.088766
C19	H39	1.088721

Solvation input


CPCM Dielectric	-0.04425361Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84356405	Eh
Nuclear Repulsion	1854.98713224	Eh
Electronic Energy	-3383.83069629	Eh
One Electron Energy	-5785.97508506	Eh
Two Electron Energy	2402.14438876	Eh
Potential Energy	-3052.54979696	Eh
Kinetic Energy	1523.70623291	Eh
Virial Ratio	2.00337160
Dispersion correction	-0.020748988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35365	-4.42605	-0.07240
y	-10.98891	9.96171	-1.02720
z	-9.26088	6.84673	-2.41416
μ [Debye]			6.67121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84356405	Eh
Final Single Point Energy	-1528.86431304
CPCM Dielectric	-0.04425361	Eh
Nuclear Repulsion	1854.98713224	Eh
Dispersion correction	-0.020748988	Eh

Report data

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