Fenamiphos_CONF491_water

Title:	Fenamiphos_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383517
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_CONF491_water
S	-4.754560	0.996224	-0.179746
P	2.015008	-0.221648	0.106195
O	0.827934	-0.871285	-0.807504
O	1.915833	1.312650	-0.315984
O	1.859599	-0.516433	1.552492
N	3.413412	-0.754848	-0.559035
C	3.995164	-2.065557	-0.239140
C	5.480724	-2.023170	-0.554566
C	3.304996	-3.205266	-0.974266
C	-0.473008	-0.440017	-0.637843
C	-2.544912	-0.498957	0.601566
C	-1.226905	-0.913146	0.423335
C	1.881238	2.381664	0.652870
C	-1.006614	0.450715	-1.553286
C	-3.081961	0.420591	-0.310468
C	-2.314566	0.871944	-1.380754
C	-3.327590	-1.030352	1.761900
C	0.464016	2.715592	1.045401
C	-4.603756	2.165514	1.195457
H	3.874903	-2.213508	0.835508
H	3.585975	-0.461130	-1.514929
H	5.648856	-1.848082	-1.619704
H	5.984666	-1.234540	0.003841
H	5.950888	-2.972165	-0.297282
H	3.362800	-3.062098	-2.055228
H	2.253443	-3.288450	-0.698467
H	3.782293	-4.156956	-0.737700
H	-0.795771	-1.629969	1.111242
H	2.481744	2.123378	1.526236
H	2.359578	3.229094	0.164425
H	-0.415095	0.810491	-2.384814
H	-2.741815	1.575897	-2.082722
H	-3.320718	-0.326744	2.596833
H	-4.370242	-1.203967	1.498988
H	-2.901097	-1.964415	2.124338
H	-0.023146	1.881239	1.551438
H	0.474438	3.561768	1.733284
H	-0.135596	2.996586	0.179461
H	-4.325443	1.667405	2.121942
H	-5.581087	2.626425	1.333893
H	-3.880729	2.945664	0.965609

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	1.811398
S1	C15	1.773705
P2	O3	1.632795
P2	N6	1.637793
P2	O4	1.594409
P2	O5	1.484192
O3	C10	1.381024
O4	C13	1.443144
N6	H21	1.014782
N6	C7	1.469260
C7	C8	1.519269
C7	H20	1.091430
C7	C9	1.521735
C8	H24	1.089881
C8	H23	1.089823
C8	H22	1.092448
C9	H25	1.091933
C9	H26	1.090297
C9	H27	1.090637
C10	C12	1.385031
C10	C14	1.384260
C11	C12	1.393004
C11	C15	1.402069
C11	C17	1.497111
C12	H28	1.083018
C13	C18	1.508014
C13	H30	1.088818
C13	H29	1.090911
C14	H31	1.082022
C14	C16	1.384897
C15	C16	1.392166
C16	H32	1.082059
C17	H33	1.091890
C17	H34	1.089214
C17	H35	1.088913
C18	H37	1.090553
C18	H36	1.090663
C18	H38	1.090112
C19	H41	1.088224
C19	H39	1.088092
C19	H40	1.089394

Solvation input


CPCM Dielectric	-0.03366884Eh
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	-1528.84146081	Eh
Nuclear Repulsion	1841.07915612	Eh
Electronic Energy	-3369.92061692	Eh
One Electron Energy	-5758.67107773	Eh
Two Electron Energy	2388.75046081	Eh
Potential Energy	-3052.55647598	Eh
Kinetic Energy	1523.71501517	Eh
Virial Ratio	2.00336444
Dispersion correction	-0.020439874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90991	-7.98508	0.92483
y	-0.61033	1.51426	0.90393
z	5.65985	-6.17942	-0.51957
μ [Debye]			3.54247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84146081	Eh
Final Single Point Energy	-1528.86190068
CPCM Dielectric	-0.03366884	Eh
Nuclear Repulsion	1841.07915612	Eh
Dispersion correction	-0.020439874	Eh

Report data

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