Fenamiphos_CONF355_water

Title:	Fenamiphos_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383536
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_CONF355_water
S	-4.978812	0.629247	-0.536275
P	1.807698	-0.220108	0.598936
O	0.690814	-1.043971	-0.250488
O	1.807274	1.136448	-0.245194
O	1.491205	-0.075531	2.041682
N	3.208370	-0.999637	0.299086
C	3.787218	-1.241493	-1.025325
C	3.449902	-2.634138	-1.536806
C	5.289629	-1.020123	-0.963055
C	-0.623049	-0.622897	-0.287376
C	-2.810143	-0.557344	0.735391
C	-1.467919	-0.926666	0.767111
C	2.277059	2.378013	0.316990
C	-1.085655	0.056138	-1.401427
C	-3.278860	0.147604	-0.382359
C	-2.417188	0.435614	-1.437578
C	-3.690791	-0.908872	1.894203
C	3.773350	2.412038	0.510880
C	-5.050952	2.022797	0.618804
H	3.360316	-0.504233	-1.708061
H	3.510129	-1.644518	1.019508
H	3.885608	-2.796351	-2.523353
H	3.847701	-3.399735	-0.867256
H	2.373413	-2.782323	-1.619565
H	5.526283	-0.006007	-0.640606
H	5.741586	-1.178339	-1.942603
H	5.757043	-1.717374	-0.264127
H	-1.088000	-1.482318	1.615625
H	1.966591	3.139832	-0.395961
H	1.756345	2.572366	1.256179
H	-0.424391	0.279854	-2.227989
H	-2.792032	0.971477	-2.299579
H	-4.702720	-1.151557	1.572611
H	-3.288813	-1.758572	2.443906
H	-3.767048	-0.076387	2.596626
H	4.061691	3.417063	0.820547
H	4.107030	1.722847	1.285969
H	4.303234	2.183518	-0.414020
H	-4.363546	2.811891	0.320896
H	-4.835307	1.714105	1.639699
H	-6.066750	2.415005	0.585875

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	1.773558
S1	C19	1.811462
P2	O4	1.597748
P2	N6	1.630784
P2	O3	1.627176
P2	O5	1.484111
O3	C10	1.380181
O4	C13	1.441608
N6	H21	1.012886
N6	C7	1.465477
C7	H20	1.091754
C7	C9	1.519908
C7	C8	1.521465
C8	H24	1.089787
C8	H22	1.090609
C8	H23	1.092099
C9	H27	1.092307
C9	H26	1.090326
C9	H25	1.090142
C10	C14	1.384270
C10	C12	1.384927
C11	C12	1.392469
C11	C17	1.497317
C11	C15	1.402146
C12	H28	1.083081
C13	H30	1.091326
C13	C18	1.509184
C13	H29	1.088604
C14	C16	1.385023
C14	H31	1.081907
C15	C16	1.392449
C16	H32	1.081990
C17	H34	1.088921
C17	H35	1.091899
C17	H33	1.089182
C18	H36	1.090463
C18	H37	1.089536
C18	H38	1.090155
C19	H40	1.088127
C19	H41	1.089384
C19	H39	1.088093

Solvation input


CPCM Dielectric	-0.03454092Eh
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	-1528.84211373	Eh
Nuclear Repulsion	1821.68260458	Eh
Electronic Energy	-3350.52471831	Eh
One Electron Energy	-5719.89855512	Eh
Two Electron Energy	2369.37383682	Eh
Potential Energy	-3052.56119547	Eh
Kinetic Energy	1523.71908174	Eh
Virial Ratio	2.00336219
Dispersion correction	-0.019633765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17941	-14.61742	1.56199
y	2.93923	-2.30228	0.63695
z	-0.53201	-0.19384	-0.72585
μ [Debye]			4.66778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84211373	Eh
Final Single Point Energy	-1528.86174749
CPCM Dielectric	-0.03454092	Eh
Nuclear Repulsion	1821.68260458	Eh
Dispersion correction	-0.019633765	Eh

Report data

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