Fenamiphos_CONF281_water

Title:	Fenamiphos_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383549
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_CONF281_water
S	-4.630959	-0.263604	-0.886335
P	2.102626	0.457711	0.630215
O	0.749861	0.317054	1.518621
O	1.682812	1.700290	-0.277398
O	3.256565	0.629452	1.544724
N	2.286507	-0.796555	-0.411400
C	3.070203	-1.995212	-0.089295
C	3.507486	-2.651202	-1.387596
C	2.310514	-2.968004	0.800046
C	-0.504000	0.207362	0.940741
C	-2.275909	-1.185724	0.076245
C	-1.009244	-1.045243	0.629597
C	2.629421	2.321457	-1.171411
C	-1.258558	1.343537	0.716608
C	-3.039613	-0.031972	-0.165683
C	-2.525369	1.218382	0.165766
C	-2.803967	-2.547661	-0.253978
C	3.355163	3.457906	-0.494078
C	-5.270237	1.411551	-1.042231
H	3.962291	-1.659128	0.441259
H	1.538192	-0.955541	-1.077540
H	4.131077	-3.521164	-1.182037
H	2.644861	-2.990348	-1.965702
H	4.082698	-1.962566	-2.006517
H	1.401703	-3.319612	0.307440
H	2.027516	-2.507241	1.747496
H	2.925375	-3.839905	1.027355
H	-0.416699	-1.930001	0.827514
H	3.331834	1.580046	-1.557813
H	2.040867	2.683225	-2.013078
H	-0.874754	2.322511	0.971513
H	-3.098520	2.118601	-0.005204
H	-2.083848	-3.320599	0.009063
H	-3.730970	-2.761651	0.282719
H	-3.022798	-2.647304	-1.319631
H	3.998019	3.955867	-1.220270
H	2.657959	4.198897	-0.102721
H	3.985431	3.107700	0.322814
H	-4.656822	2.023340	-1.701465
H	-5.378540	1.900461	-0.075491
H	-6.259020	1.314752	-1.488124

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	1.762207
S1	C19	1.799757
P2	O5	1.482362
P2	O4	1.594995
P2	N6	1.640719
P2	O3	1.624507
O3	C10	1.384971
O4	C13	1.442628
N6	H21	1.014394
N6	C7	1.467893
C7	H20	1.090991
C7	C9	1.521308
C7	C8	1.518922
C8	H24	1.090024
C8	H22	1.089933
C8	H23	1.092405
C9	H27	1.090841
C9	H26	1.090895
C9	H25	1.091891
C10	C14	1.382204
C10	C12	1.386038
C11	C12	1.389379
C11	C17	1.497586
C11	C15	1.404606
C12	H28	1.083087
C13	C18	1.508972
C13	H29	1.091962
C13	H30	1.088887
C14	H31	1.081976
C14	C16	1.387048
C15	C16	1.392010
C16	H32	1.080799
C17	H35	1.092443
C17	H33	1.088667
C17	H34	1.092323
C18	H38	1.089585
C18	H37	1.090102
C18	H36	1.090222
C19	H39	1.088647
C19	H40	1.088737
C19	H41	1.088982

Solvation input


CPCM Dielectric	-0.04068143Eh
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	-1528.84472850	Eh
Nuclear Repulsion	1833.19599512	Eh
Electronic Energy	-3362.04072363	Eh
One Electron Energy	-5742.23537232	Eh
Two Electron Energy	2380.19464870	Eh
Potential Energy	-3052.54523599	Eh
Kinetic Energy	1523.70050749	Eh
Virial Ratio	2.00337614
Dispersion correction	-0.019385197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78189	-8.02290	-1.24101
y	-6.26078	5.96998	-0.29080
z	-9.98127	7.43057	-2.55070
μ [Debye]			7.24779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8447285	Eh
Final Single Point Energy	-1528.8641137
CPCM Dielectric	-0.04068143	Eh
Nuclear Repulsion	1833.19599512	Eh
Dispersion correction	-0.019385197	Eh

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