Fenamiphos_CONF363_water

Title:	Fenamiphos_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383535
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_CONF363_water
S	-4.483289	-0.885753	-0.724264
P	2.162446	0.614477	0.988200
O	0.674095	0.891925	1.569904
O	2.171996	1.687378	-0.194352
O	3.128727	0.822302	2.093678
N	2.275826	-0.857792	0.290309
C	1.701920	-1.328401	-0.974852
C	0.825076	-2.546721	-0.732933
C	2.800239	-1.638603	-1.981295
C	-0.502765	0.489980	0.968427
C	-2.445836	-0.942118	1.057077
C	-1.225957	-0.526558	1.572488
C	3.364522	1.923076	-0.971546
C	-0.986715	1.114441	-0.166628
C	-2.934332	-0.319366	-0.103724
C	-2.200024	0.701414	-0.699093
C	-3.209640	-2.040274	1.729623
C	4.072465	3.169144	-0.502819
C	-4.758041	0.142367	-2.175545
H	1.079933	-0.527864	-1.378568
H	2.747026	-1.567132	0.837247
H	0.392184	-2.897303	-1.670152
H	1.410075	-3.366577	-0.309830
H	0.007968	-2.323286	-0.047691
H	3.467366	-2.416181	-1.603323
H	3.400378	-0.757440	-2.206516
H	2.368745	-1.996651	-2.916768
H	-0.835639	-1.002017	2.464415
H	4.032493	1.060309	-0.926759
H	3.032706	2.024959	-2.004146
H	-0.443523	1.921274	-0.639289
H	-2.560010	1.198702	-1.588715
H	-3.371353	-2.888004	1.060152
H	-2.675506	-2.406926	2.604352
H	-4.193969	-1.701751	2.060658
H	4.927979	3.359145	-1.151445
H	3.420011	4.040982	-0.547916
H	4.442533	3.060364	0.516506
H	-5.716534	-0.170571	-2.586440
H	-3.993685	-0.009996	-2.935669
H	-4.824353	1.198937	-1.921862

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	1.762138
S1	C19	1.799649
P2	O3	1.621896
P2	O4	1.596758
P2	O5	1.482893
P2	N6	1.633243
O3	C10	1.381425
O4	C13	1.442811
N6	C7	1.466790
N6	H21	1.012094
C7	C8	1.520422
C7	C9	1.521663
C7	H20	1.091198
C8	H23	1.092430
C8	H24	1.089562
C8	H22	1.090267
C9	H26	1.089651
C9	H25	1.092039
C9	H27	1.090640
C10	C14	1.382935
C10	C12	1.386090
C11	C15	1.404958
C11	C12	1.387964
C11	C17	1.497218
C12	H28	1.083487
C13	H29	1.092043
C13	H30	1.089378
C13	C18	1.507837
C14	C16	1.387887
C14	H31	1.081409
C15	C16	1.391282
C16	H32	1.080885
C17	H34	1.088524
C17	H35	1.092285
C17	H33	1.092240
C18	H37	1.089877
C18	H38	1.089866
C18	H36	1.090284
C19	H40	1.088689
C19	H41	1.088620
C19	H39	1.088795

Solvation input


CPCM Dielectric	-0.04182345Eh
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	-1528.84353079	Eh
Nuclear Repulsion	1856.00294417	Eh
Electronic Energy	-3384.84647495	Eh
One Electron Energy	-5787.65813932	Eh
Two Electron Energy	2402.81166437	Eh
Potential Energy	-3052.54318155	Eh
Kinetic Energy	1523.69965077	Eh
Virial Ratio	2.00337591
Dispersion correction	-0.021182741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63299	-5.35433	-0.72134
y	-6.60157	5.57636	-1.02521
z	-15.83225	12.62964	-3.20262
μ [Debye]			8.74176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84353079	Eh
Final Single Point Energy	-1528.86471353
CPCM Dielectric	-0.04182345	Eh
Nuclear Repulsion	1856.00294417	Eh
Dispersion correction	-0.021182741	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License