Fenamiphos_CONF63_water

Title:	Fenamiphos_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383498
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_CONF63_water
S	-4.977558	0.589515	-0.414975
P	1.841668	0.199952	0.729238
O	0.653233	-0.905070	0.631713
O	1.732165	0.798092	-0.748734
O	1.678248	1.179966	1.832276
N	3.217933	-0.670740	0.825121
C	3.656510	-1.694157	-0.126870
C	3.279487	-3.090665	0.343999
C	5.155394	-1.566068	-0.344656
C	-0.654938	-0.507686	0.416179
C	-2.547175	-0.398974	-1.077549
C	-1.222842	-0.732578	-0.827877
C	2.263843	2.094323	-1.086178
C	-1.393835	0.067354	1.432938
C	-3.302053	0.187262	-0.046779
C	-2.717209	0.411635	1.195298
C	-3.147886	-0.660662	-2.424146
C	3.771758	2.118914	-1.143637
C	-5.577208	1.328459	1.112124
H	3.154507	-1.494385	-1.075746
H	3.615441	-0.755153	1.752777
H	3.747178	-3.313484	1.305575
H	2.201181	-3.198022	0.458511
H	3.616016	-3.841949	-0.371212
H	5.698909	-1.716784	0.590769
H	5.416809	-0.581980	-0.734232
H	5.504816	-2.315095	-1.055574
H	-0.630269	-1.185266	-1.613949
H	1.841452	2.321780	-2.063414
H	1.886738	2.837838	-0.381771
H	-0.961706	0.234179	2.410453
H	-3.280722	0.857478	2.002724
H	-2.415121	-1.097901	-3.100043
H	-3.992692	-1.350291	-2.360674
H	-3.518797	0.256897	-2.886084
H	4.159656	1.353493	-1.816056
H	4.090776	3.089429	-1.525112
H	4.226013	1.986352	-0.162223
H	-5.027972	2.231801	1.372113
H	-5.553054	0.626650	1.943991
H	-6.614727	1.601039	0.925179

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	1.799347
S1	C15	1.762014
P2	O4	1.598175
P2	N6	1.631381
P2	O3	1.625719
P2	O5	1.484529
O3	C10	1.384081
O4	C13	1.441098
N6	H21	1.012760
N6	C7	1.464930
C7	C8	1.521216
C7	C9	1.520030
C7	H20	1.091916
C8	H22	1.092251
C8	H23	1.089671
C8	H24	1.090507
C9	H27	1.090203
C9	H25	1.092311
C9	H26	1.090200
C10	C12	1.385917
C10	C14	1.382186
C11	C12	1.388339
C11	C17	1.497551
C11	C15	1.405703
C12	H28	1.083503
C13	H30	1.091427
C13	H29	1.088642
C13	C18	1.509210
C14	H31	1.081712
C14	C16	1.387920
C15	C16	1.391093
C16	H32	1.080861
C17	H34	1.092389
C17	H33	1.088558
C17	H35	1.092189
C18	H37	1.090502
C18	H36	1.090175
C18	H38	1.089538
C19	H41	1.088896
C19	H39	1.088706
C19	H40	1.088633

Solvation input


CPCM Dielectric	-0.03620895Eh
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	-1528.84536812	Eh
Nuclear Repulsion	1820.38368862	Eh
Electronic Energy	-3349.22905674	Eh
One Electron Energy	-5717.51273820	Eh
Two Electron Energy	2368.28368146	Eh
Potential Energy	-3052.55645746	Eh
Kinetic Energy	1523.71108934	Eh
Virial Ratio	2.00336959
Dispersion correction	-0.019084718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96688	-14.14237	0.82450
y	-3.42622	2.94415	-0.48206
z	-7.30883	6.32996	-0.97887
μ [Debye]			3.47620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84536812	Eh
Final Single Point Energy	-1528.86445284
CPCM Dielectric	-0.03620895	Eh
Nuclear Repulsion	1820.38368862	Eh
Dispersion correction	-0.019084718	Eh

Report data

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