Fenamiphos_CONF660_water

Title:	Fenamiphos_CONF660_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383495
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_CONF660_water
S	-4.541173	-1.176318	-0.119846
P	1.995654	1.125188	0.861503
O	0.777989	1.415302	-0.171369
O	3.170902	1.848258	0.062089
O	1.878811	1.751823	2.201149
N	2.128282	-0.502281	0.928609
C	1.905753	-1.517638	-0.106413
C	0.811682	-2.479597	0.333325
C	3.196379	-2.259498	-0.418413
C	-0.463202	0.818322	-0.080046
C	-2.287271	-0.218920	-1.275767
C	-1.036127	0.380491	-1.264553
C	3.664138	1.428557	-1.225296
C	-1.135310	0.670986	1.118972
C	-2.967284	-0.385003	-0.056991
C	-2.384370	0.064815	1.122217
C	-2.889948	-0.678559	-2.567219
C	5.141495	1.146807	-1.130765
C	-5.079391	-1.164494	1.597373
H	1.574126	-1.007634	-1.012041
H	2.467439	-0.867964	1.809842
H	0.630756	-3.230962	-0.435760
H	1.100637	-3.003162	1.247264
H	-0.126993	-1.959498	0.524349
H	3.974264	-1.581700	-0.770093
H	3.029289	-3.008800	-1.192351
H	3.572321	-2.775047	0.467823
H	-0.497098	0.505899	-2.196183
H	3.131632	0.549248	-1.590792
H	3.463872	2.240520	-1.924749
H	-0.713353	1.020882	2.051537
H	-2.887596	-0.052049	2.071586
H	-3.089285	-1.752558	-2.559652
H	-3.840996	-0.179189	-2.765650
H	-2.226246	-0.471329	-3.404801
H	5.516633	0.854076	-2.111771
H	5.696453	2.028909	-0.810542
H	5.348163	0.333097	-0.434999
H	-6.063261	-1.631000	1.607868
H	-5.177461	-0.153055	1.988288
H	-4.418062	-1.746687	2.236779

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	1.762741
S1	C19	1.799628
P2	O3	1.622867
P2	O4	1.594710
P2	O5	1.483568
P2	N6	1.634243
O3	C10	1.380319
O4	C13	1.441107
N6	H21	1.012582
N6	C7	1.466881
C7	C8	1.521751
C7	H20	1.090982
C7	C9	1.520992
C8	H23	1.092200
C8	H24	1.090002
C8	H22	1.090310
C9	H26	1.090116
C9	H25	1.090043
C9	H27	1.092034
C10	C14	1.382419
C10	C12	1.386721
C11	C12	1.387365
C11	C15	1.405495
C11	C17	1.497443
C12	H28	1.083612
C13	C18	1.506952
C13	H30	1.090241
C13	H29	1.091024
C14	C16	1.388382
C14	H31	1.081736
C15	C16	1.390200
C16	H32	1.080831
C17	H35	1.088572
C17	H33	1.092367
C17	H34	1.092354
C18	H38	1.090379
C18	H37	1.090241
C18	H36	1.090318
C19	H41	1.088644
C19	H39	1.088916
C19	H40	1.088780

Solvation input


CPCM Dielectric	-0.04418357Eh
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	-1528.84345458	Eh
Nuclear Repulsion	1854.61307969	Eh
Electronic Energy	-3383.45653428	Eh
One Electron Energy	-5784.66632231	Eh
Two Electron Energy	2401.20978804	Eh
Potential Energy	-3052.52903618	Eh
Kinetic Energy	1523.68558160	Eh
Virial Ratio	2.00338513
Dispersion correction	-0.021403897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77576	-7.71415	0.06162
y	-16.06358	13.46721	-2.59637
z	-8.43822	6.71912	-1.71910
μ [Debye]			7.91648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84345458	Eh
Final Single Point Energy	-1528.86485848
CPCM Dielectric	-0.04418357	Eh
Nuclear Repulsion	1854.61307969	Eh
Dispersion correction	-0.021403897	Eh

Report data

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