Fenamiphos_CONF214_water

Title:	Fenamiphos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383555
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_CONF214_water
S	-4.309475	-0.751033	-0.836948
P	2.322468	0.512548	0.856918
O	0.910966	1.298498	1.063718
O	2.680016	0.766220	-0.681843
O	3.291297	1.049095	1.844710
N	2.026784	-1.092789	0.966264
C	1.499930	-1.979382	-0.079651
C	0.580621	-3.011075	0.553496
C	2.623274	-2.642161	-0.861808
C	-0.300938	0.799242	0.624918
C	-1.898619	0.437783	-1.149203
C	-0.673443	0.918831	-0.706255
C	3.371919	1.955071	-1.118263
C	-1.153218	0.209122	1.538616
C	-2.767355	-0.161857	-0.221156
C	-2.387007	-0.263262	1.113213
C	-2.270776	0.552455	-2.595417
C	2.568768	3.224273	-0.964445
C	-5.128819	-1.399194	0.627858
H	0.907741	-1.371997	-0.765091
H	2.595769	-1.565486	1.658370
H	0.168301	-3.673775	-0.207848
H	1.124357	-3.628039	1.272223
H	-0.251195	-2.535710	1.073435
H	3.263929	-1.905130	-1.345525
H	2.217594	-3.293074	-1.637242
H	3.245158	-3.253345	-0.204264
H	-0.007264	1.390436	-1.418260
H	4.321606	2.031347	-0.586310
H	3.594534	1.772509	-2.167869
H	-0.866616	0.116684	2.578063
H	-3.040040	-0.718858	1.844168
H	-1.487151	1.051439	-3.162668
H	-2.431051	-0.429266	-3.046920
H	-3.193510	1.120604	-2.732569
H	1.601396	3.155373	-1.462260
H	2.408465	3.496366	0.078669
H	3.124041	4.039077	-1.430313
H	-4.581357	-2.228824	1.072023
H	-6.094975	-1.770862	0.289975
H	-5.302897	-0.626645	1.374924

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	1.761948
S1	C19	1.799193
P2	O4	1.599992
P2	N6	1.635999
P2	O5	1.483996
P2	O3	1.628748
O3	C10	1.382213
O4	C13	1.443107
N6	C7	1.468864
N6	H21	1.013014
C7	C8	1.519998
C7	C9	1.520838
C7	H20	1.090611
C8	H23	1.092182
C8	H22	1.090332
C8	H24	1.090058
C9	H25	1.089787
C9	H27	1.092085
C9	H26	1.090670
C10	C12	1.387474
C10	C14	1.381835
C11	C15	1.405540
C11	C12	1.388764
C11	C17	1.497727
C12	H28	1.083124
C13	C18	1.509830
C13	H30	1.088375
C13	H29	1.091191
C14	H31	1.082190
C14	C16	1.387930
C15	C16	1.391218
C16	H32	1.080886
C17	H33	1.088498
C17	H35	1.092265
C17	H34	1.092391
C18	H37	1.089871
C18	H38	1.090535
C18	H36	1.090126
C19	H39	1.088707
C19	H40	1.088926
C19	H41	1.088689

Solvation input


CPCM Dielectric	-0.03829352Eh
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	-1528.84147778	Eh
Nuclear Repulsion	1875.55295710	Eh
Electronic Energy	-3404.39443487	Eh
One Electron Energy	-5826.96865473	Eh
Two Electron Energy	2422.57421986	Eh
Potential Energy	-3052.52725830	Eh
Kinetic Energy	1523.68578052	Eh
Virial Ratio	2.00338370
Dispersion correction	-0.021595850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75233	-0.52164	-1.27397
y	-8.74762	7.25719	-1.49043
z	-9.14038	7.77867	-1.36171
μ [Debye]			6.06774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84147778	Eh
Final Single Point Energy	-1528.86307363
CPCM Dielectric	-0.03829352	Eh
Nuclear Repulsion	1875.5529571	Eh
Dispersion correction	-0.021595850	Eh

Report data

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