Fenamiphos_CONF702_octanol

Title:	Fenamiphos_CONF702_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383584
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_CONF702_octanol
S	-4.697695	0.196889	-1.022287
P	1.995938	-0.010414	0.974368
O	0.549590	0.005848	1.705583
O	1.969017	1.160902	-0.109275
O	3.033278	0.132343	2.022216
N	1.920420	-1.342351	0.008580
C	2.907608	-1.609704	-1.043071
C	2.275273	-2.519475	-2.083009
C	4.200484	-2.193164	-0.489605
C	-0.651654	0.019855	1.032055
C	-2.428118	1.275101	-0.016429
C	-1.189015	1.226107	0.608341
C	2.752819	2.359606	0.036340
C	-1.345918	-1.159433	0.840415
C	-3.132896	0.076250	-0.217482
C	-2.585965	-1.126422	0.218389
C	-2.996193	2.587769	-0.460905
C	4.062045	2.238837	-0.703679
C	-5.275339	-1.507475	-1.079364
H	3.134513	-0.655744	-1.523081
H	1.595670	-2.182185	0.475685
H	2.002930	-3.484749	-1.649339
H	1.374806	-2.069995	-2.502890
H	2.970615	-2.709335	-2.901116
H	4.664908	-1.521359	0.233490
H	4.921071	-2.367015	-1.290011
H	4.018279	-3.147913	0.009110
H	-0.645772	2.147601	0.780916
H	2.143845	3.162807	-0.378153
H	2.921761	2.586378	1.090360
H	-0.937485	-2.101724	1.183431
H	-3.114066	-2.059842	0.082312
H	-3.955466	2.795121	0.019682
H	-2.323268	3.409193	-0.219953
H	-3.169398	2.608379	-1.539722
H	4.612513	3.176911	-0.620256
H	4.688422	1.449014	-0.286423
H	3.906014	2.037716	-1.764147
H	-6.240328	-1.479786	-1.584214
H	-5.424967	-1.923763	-0.084131
H	-4.609529	-2.148561	-1.655300

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	1.763763
S1	C19	1.800496
P2	O4	1.595929
P2	O5	1.481364
P2	N6	1.646969
P2	O3	1.620760
O3	C10	1.377252
O4	C13	1.439597
N6	H21	1.014382
N6	C7	1.466965
C7	C9	1.522589
C7	C8	1.519540
C7	H20	1.091758
C8	H24	1.090342
C8	H22	1.092700
C8	H23	1.090492
C9	H25	1.090815
C9	H27	1.092456
C9	H26	1.090926
C10	C12	1.386843
C10	C14	1.381828
C11	C15	1.405126
C11	C12	1.388566
C11	C17	1.497787
C12	H28	1.083534
C13	H30	1.091295
C13	C18	1.508737
C13	H29	1.089856
C14	H31	1.082770
C14	C16	1.387704
C15	C16	1.391236
C16	H32	1.081055
C17	H34	1.088863
C17	H35	1.092827
C17	H33	1.092778
C18	H37	1.090995
C18	H36	1.090852
C18	H38	1.090591
C19	H41	1.089035
C19	H39	1.089424
C19	H40	1.089116

Solvation input


CPCM Dielectric	-0.03382233Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85319495	Eh
Nuclear Repulsion	1828.92006408	Eh
Electronic Energy	-3357.77325903	Eh
One Electron Energy	-5733.83780814	Eh
Two Electron Energy	2376.06454911	Eh
Potential Energy	-3052.54687218	Eh
Kinetic Energy	1523.69367723	Eh
Virial Ratio	2.00338619
Dispersion correction	-0.019247987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.29317	-10.96429	-0.67113
y	-4.15182	3.35361	-0.79821
z	-14.09331	12.18813	-1.90518
μ [Debye]			5.52059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85319495	Eh
Final Single Point Energy	-1528.87244294
CPCM Dielectric	-0.03382233	Eh
Nuclear Repulsion	1828.92006408	Eh
Dispersion correction	-0.019247987	Eh

Report data

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