Fenamiphos_CONF627_water

Title:	Fenamiphos_CONF627_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383499
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_CONF627_water
S	-4.819911	0.879666	0.398147
P	1.980945	-0.180856	0.010031
O	0.717102	-0.858320	-0.766135
O	2.201981	1.172722	-0.803574
O	1.721572	-0.035713	1.464995
N	3.268194	-1.103762	-0.409551
C	3.376885	-2.518143	-0.008427
C	3.954645	-2.651377	1.391205
C	4.237165	-3.240608	-1.029241
C	-0.567838	-0.448799	-0.453632
C	-2.486226	0.920287	-0.972390
C	-1.183697	0.515420	-1.235968
C	2.373527	2.443736	-0.138108
C	-1.234471	-1.019756	0.613359
C	-3.168159	0.337712	0.108968
C	-2.535424	-0.625966	0.888184
C	-3.140840	1.958020	-1.831316
C	1.048222	3.116138	0.117998
C	-5.341548	-0.105893	1.810770
H	2.384719	-2.980645	-0.019064
H	3.681217	-0.887097	-1.307727
H	4.963963	-2.239447	1.438024
H	3.342395	-2.139181	2.132583
H	4.004585	-3.702833	1.677315
H	4.310691	-4.298279	-0.778863
H	5.248753	-2.829929	-1.047943
H	3.817097	-3.163081	-2.032954
H	-0.648845	0.954471	-2.069613
H	2.934910	2.313460	0.788326
H	2.987471	3.039038	-0.811999
H	-0.756949	-1.776179	1.222165
H	-3.041654	-1.084320	1.725771
H	-3.458218	2.824775	-1.247189
H	-2.461039	2.312357	-2.604333
H	-4.031123	1.564738	-2.327434
H	0.427463	2.539935	0.804647
H	1.224861	4.093534	0.568306
H	0.493484	3.271277	-0.807514
H	-5.320551	-1.172535	1.593855
H	-6.372202	0.181124	2.012896
H	-4.747687	0.104473	2.698621

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	1.762278
S1	C19	1.799704
P2	O3	1.630549
P2	N6	1.638540
P2	O5	1.485012
P2	O4	1.594673
O3	C10	1.384354
O4	C13	1.444905
N6	H21	1.012053
N6	C7	1.474174
C7	C8	1.520042
C7	C9	1.517926
C7	H20	1.094721
C8	H24	1.090831
C8	H23	1.089420
C8	H22	1.091147
C9	H26	1.091933
C9	H25	1.089387
C9	H27	1.090829
C10	C12	1.386020
C10	C14	1.381615
C11	C12	1.389234
C11	C17	1.497719
C11	C15	1.404906
C12	H28	1.083419
C13	H30	1.088779
C13	H29	1.091056
C13	C18	1.508028
C14	H31	1.082057
C14	C16	1.386751
C15	C16	1.391476
C16	H32	1.080698
C17	H33	1.092336
C17	H34	1.088687
C17	H35	1.092432
C18	H37	1.090542
C18	H36	1.090339
C18	H38	1.090126
C19	H39	1.088677
C19	H41	1.088671
C19	H40	1.088798

Solvation input


CPCM Dielectric	-0.03630415Eh
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	-1528.84340680	Eh
Nuclear Repulsion	1826.75254514	Eh
Electronic Energy	-3355.59595194	Eh
One Electron Energy	-5730.44884884	Eh
Two Electron Energy	2374.85289690	Eh
Potential Energy	-3052.54633582	Eh
Kinetic Energy	1523.70292902	Eh
Virial Ratio	2.00337367
Dispersion correction	-0.019153703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.19746	-7.80750	0.38996
y	-2.27145	2.09444	-0.17701
z	1.58760	-2.50552	-0.91792
μ [Debye]			2.57461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8434068	Eh
Final Single Point Energy	-1528.8625605
CPCM Dielectric	-0.03630415	Eh
Nuclear Repulsion	1826.75254514	Eh
Dispersion correction	-0.019153703	Eh

Report data

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