Fenamiphos_CONF42_water

Title:	Fenamiphos_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383527
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_CONF42_water
S	-5.027929	0.624114	0.146192
P	1.878786	-0.028334	0.210730
O	0.672094	-0.808634	-0.552203
O	1.808545	1.373028	-0.549610
O	1.721778	0.024889	1.685324
N	3.249087	-0.767443	-0.295810
C	3.826107	-1.924889	0.398796
C	5.297180	-2.024621	0.032815
C	3.085451	-3.217819	0.088763
C	-0.648293	-0.455468	-0.337706
C	-2.660213	0.589742	-1.164376
C	-1.317472	0.267557	-1.313007
C	2.315976	2.585484	0.041016
C	-1.303029	-0.861854	0.809730
C	-3.327164	0.183260	0.003895
C	-2.642613	-0.540863	0.974770
C	-3.375980	1.355713	-2.234230
C	3.823193	2.619886	0.121124
C	-5.488423	-0.000193	1.771058
H	3.751458	-1.724139	1.468931
H	3.424494	-0.757527	-1.294474
H	5.834228	-1.111978	0.291264
H	5.764752	-2.853450	0.564115
H	5.423118	-2.203084	-1.037562
H	3.101008	-3.428182	-0.982591
H	2.044577	-3.173774	0.411095
H	3.552401	-4.059650	0.601478
H	-0.792935	0.575054	-2.209806
H	1.948387	3.382321	-0.603000
H	1.869825	2.725917	1.027190
H	-0.789535	-1.442552	1.564443
H	-3.139101	-0.871088	1.876173
H	-3.769081	2.302874	-1.857974
H	-2.712475	1.579616	-3.067617
H	-4.225241	0.793526	-2.629553
H	4.133309	3.610284	0.454876
H	4.216575	1.895309	0.833841
H	4.280566	2.436479	-0.851213
H	-6.528074	0.287922	1.919466
H	-4.892711	0.450515	2.563113
H	-5.422800	-1.085243	1.828182

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	1.762726
S1	C19	1.800556
P2	O4	1.595890
P2	N6	1.637251
P2	O3	1.626973
P2	O5	1.483884
O3	C10	1.383531
O4	C13	1.440963
N6	H21	1.014000
N6	C7	1.468030
C7	H20	1.091358
C7	C8	1.519192
C7	C9	1.521959
C8	H22	1.090015
C8	H24	1.092436
C8	H23	1.089890
C9	H25	1.091922
C9	H26	1.090530
C9	H27	1.090687
C10	C12	1.386282
C10	C14	1.382186
C11	C12	1.388830
C11	C17	1.497872
C11	C15	1.405314
C12	H28	1.083486
C13	C18	1.509736
C13	H29	1.088498
C13	H30	1.091472
C14	H31	1.081886
C14	C16	1.387357
C15	C16	1.391245
C16	H32	1.080776
C17	H33	1.092342
C17	H34	1.088534
C17	H35	1.092510
C18	H36	1.090161
C18	H37	1.089829
C18	H38	1.090077
C19	H41	1.088533
C19	H40	1.088743
C19	H39	1.088995

Solvation input


CPCM Dielectric	-0.03616909Eh
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	-1528.84469653	Eh
Nuclear Repulsion	1809.29350951	Eh
Electronic Energy	-3338.13820604	Eh
One Electron Energy	-5695.52306693	Eh
Two Electron Energy	2357.38486089	Eh
Potential Energy	-3052.55272785	Eh
Kinetic Energy	1523.70803132	Eh
Virial Ratio	2.00337116
Dispersion correction	-0.018354835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69827	-13.94196	0.75631
y	-2.36453	2.37711	0.01258
z	0.13670	-0.98292	-0.84622
μ [Debye]			2.88497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84469653	Eh
Final Single Point Energy	-1528.86305136
CPCM Dielectric	-0.03616909	Eh
Nuclear Repulsion	1809.29350951	Eh
Dispersion correction	-0.018354835	Eh

Report data

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