Fenamiphos_CONF382_water

Title:	Fenamiphos_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383532
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_CONF382_water
S	-4.602212	-1.005318	0.032973
P	2.099255	0.553471	0.210365
O	0.786551	1.430802	-0.202658
O	3.220402	1.641285	-0.097155
O	2.034679	0.029977	1.599163
N	2.340404	-0.599827	-0.921166
C	2.279041	-2.040003	-0.646656
C	3.232700	-2.762412	-1.583699
C	0.861722	-2.580849	-0.760081
C	-0.464511	0.844258	-0.156741
C	-2.366035	0.069068	1.109791
C	-1.099842	0.636372	1.058087
C	3.325668	2.870580	0.653010
C	-1.081033	0.490695	-1.341487
C	-2.996995	-0.290427	-0.093582
C	-2.349355	-0.071064	-1.305498
C	-3.035660	-0.151099	2.431107
C	4.278524	2.723328	1.812652
C	-5.094674	-1.242422	-1.680704
H	2.630140	-2.187716	0.375097
H	2.175863	-0.347278	-1.888706
H	2.941039	-2.624822	-2.627342
H	4.254437	-2.401397	-1.465089
H	3.228292	-3.832782	-1.377412
H	0.189982	-2.084003	-0.058260
H	0.839042	-3.649602	-0.542824
H	0.468227	-2.435205	-1.768354
H	-0.616385	0.931380	1.980925
H	3.689997	3.612155	-0.056545
H	2.343327	3.202478	0.994581
H	-0.583792	0.651238	-2.289482
H	-2.816998	-0.339040	-2.242476
H	-3.245492	-1.208748	2.605423
H	-2.409486	0.200080	3.249370
H	-3.989329	0.377853	2.493165
H	4.382835	3.686638	2.312505
H	3.914904	2.004477	2.546292
H	5.268544	2.412455	1.479207
H	-4.448900	-1.947797	-2.200661
H	-5.133890	-0.301596	-2.227355
H	-6.099701	-1.660418	-1.648525

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	1.761762
S1	C19	1.798729
P2	O3	1.632020
P2	O5	1.485589
P2	O4	1.592130
P2	N6	1.633589
O3	C10	1.382497
O4	C13	1.443951
N6	C7	1.467388
N6	H21	1.013404
C7	H20	1.090444
C7	C9	1.521241
C7	C8	1.519668
C8	H24	1.090076
C8	H23	1.090113
C8	H22	1.092331
C9	H26	1.090847
C9	H25	1.091166
C9	H27	1.092092
C10	C12	1.386603
C10	C14	1.381568
C11	C17	1.497580
C11	C12	1.388435
C11	C15	1.405508
C12	H28	1.082770
C13	H30	1.091705
C13	H29	1.089099
C13	C18	1.508107
C14	H31	1.082459
C14	C16	1.387627
C15	C16	1.391509
C16	H32	1.080939
C17	H35	1.092303
C17	H34	1.088566
C17	H33	1.092262
C18	H36	1.090275
C18	H37	1.089584
C18	H38	1.089939
C19	H41	1.088961
C19	H39	1.088546
C19	H40	1.088815

Solvation input


CPCM Dielectric	-0.03695249Eh
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	-1528.84489958	Eh
Nuclear Repulsion	1837.13312533	Eh
Electronic Energy	-3365.97802491	Eh
One Electron Energy	-5750.88457260	Eh
Two Electron Energy	2384.90654768	Eh
Potential Energy	-3052.55286883	Eh
Kinetic Energy	1523.70796925	Eh
Virial Ratio	2.00337134
Dispersion correction	-0.019679305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92503	-5.39387	-0.46884
y	-7.87817	7.91450	0.03633
z	-2.84377	0.65742	-2.18635
μ [Debye]			5.68434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84489958	Eh
Final Single Point Energy	-1528.86457889
CPCM Dielectric	-0.03695249	Eh
Nuclear Repulsion	1837.13312533	Eh
Dispersion correction	-0.019679305	Eh

Report data

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