Fenamiphos_CONF474_water

Title:	Fenamiphos_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383521
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_CONF474_water
S	-4.461909	-1.073406	-0.230432
P	2.053244	0.805139	0.772255
O	0.812971	1.593643	0.063560
O	3.214027	1.860544	0.502502
O	1.866788	0.573806	2.225076
N	2.314276	-0.560953	-0.092586
C	2.278392	-1.912255	0.479263
C	3.214570	-2.809401	-0.313341
C	0.864569	-2.472423	0.518284
C	-0.424086	0.974047	0.032616
C	-2.059929	-0.296594	-1.205009
C	-0.821630	0.325918	-1.126139
C	3.968531	1.960145	-0.719154
C	-1.253103	1.013615	1.137576
C	-2.904266	-0.263029	-0.081977
C	-2.494110	0.395807	1.073149
C	-2.470626	-0.999709	-2.461967
C	3.195527	2.603802	-1.846397
C	-5.231199	-0.795899	1.372456
H	2.657154	-1.841380	1.499706
H	2.176632	-0.520590	-1.095863
H	3.222255	-3.814590	0.108070
H	2.895239	-2.888516	-1.354903
H	4.236405	-2.429939	-0.297914
H	0.203555	-1.841058	1.114301
H	0.859806	-3.469974	0.959938
H	0.446899	-2.549264	-0.487591
H	-0.157813	0.304023	-1.982596
H	4.837076	2.563684	-0.460776
H	4.328274	0.970806	-1.008589
H	-0.951406	1.528710	2.039996
H	-3.131585	0.438756	1.944848
H	-2.651075	-2.062839	-2.286934
H	-3.392156	-0.583584	-2.875006
H	-1.699025	-0.917650	-3.225477
H	2.383113	1.973676	-2.208741
H	2.785943	3.569822	-1.551005
H	3.875530	2.771980	-2.681852
H	-5.389662	0.262716	1.571546
H	-4.660211	-1.244403	2.183711
H	-6.203192	-1.284409	1.327969

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	1.799463
S1	C15	1.762101
P2	O3	1.631645
P2	O5	1.482892
P2	O4	1.591874
P2	N6	1.637771
O3	C10	1.383896
O4	C13	1.439319
N6	H21	1.013479
N6	C7	1.467759
C7	H20	1.090774
C7	C9	1.521252
C7	C8	1.519711
C8	H22	1.089978
C8	H23	1.092283
C8	H24	1.090127
C9	H26	1.090958
C9	H25	1.091237
C9	H27	1.091850
C10	C12	1.385939
C10	C14	1.381945
C11	C12	1.388210
C11	C15	1.405430
C11	C17	1.497660
C12	H28	1.083813
C13	H30	1.091778
C13	H29	1.088756
C13	C18	1.510797
C14	C16	1.387781
C14	H31	1.081992
C15	C16	1.391621
C16	H32	1.080777
C17	H35	1.088600
C17	H34	1.092236
C17	H33	1.092449
C18	H38	1.090263
C18	H37	1.090051
C18	H36	1.090123
C19	H40	1.088723
C19	H41	1.088757
C19	H39	1.088767

Solvation input


CPCM Dielectric	-0.04505407Eh
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	-1528.84366682	Eh
Nuclear Repulsion	1858.53587065	Eh
Electronic Energy	-3387.37953747	Eh
One Electron Energy	-5793.05884390	Eh
Two Electron Energy	2405.67930643	Eh
Potential Energy	-3052.54492271	Eh
Kinetic Energy	1523.70125589	Eh
Virial Ratio	2.00337495
Dispersion correction	-0.021000251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.37423	-4.38965	-0.01542
y	-11.57368	10.53433	-1.03935
z	-9.73640	7.27689	-2.45950
μ [Debye]			6.78695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84366682	Eh
Final Single Point Energy	-1528.86466707
CPCM Dielectric	-0.04505407	Eh
Nuclear Repulsion	1858.53587065	Eh
Dispersion correction	-0.021000251	Eh

Report data

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