Fenamiphos_CONF35_octanol

Title:	Fenamiphos_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383622
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_CONF35_octanol
S	-4.773724	-1.087898	-0.031911
P	1.955259	0.813365	0.617499
O	0.628870	1.319747	-0.165350
O	2.962211	1.694834	-0.259466
O	1.991409	1.070752	2.076429
N	2.103559	-0.771288	0.243496
C	2.132396	-1.344695	-1.101583
C	1.178219	-2.526427	-1.181254
C	3.546689	-1.738793	-1.500220
C	-0.603580	0.720880	-0.108376
C	-2.330584	-0.545516	1.008560
C	-1.057370	0.012450	0.995928
C	4.148196	2.264285	0.321602
C	-1.421040	0.883150	-1.212696
C	-3.163040	-0.372728	-0.108353
C	-2.696511	0.341597	-1.206959
C	-2.797368	-1.310289	2.209348
C	5.200842	1.236459	0.662115
C	-5.571066	-0.485181	-1.528561
H	1.780463	-0.576235	-1.794106
H	2.399043	-1.383348	0.992376
H	1.173128	-2.948497	-2.187042
H	1.477530	-3.318780	-0.491232
H	0.157742	-2.230239	-0.935841
H	4.217380	-0.879145	-1.485083
H	3.562245	-2.155880	-2.508269
H	3.949159	-2.494223	-0.821476
H	-0.437264	-0.102786	1.876204
H	4.523429	2.956250	-0.431427
H	3.881088	2.851820	1.202179
H	-1.069570	1.435494	-2.075067
H	-3.316038	0.486891	-2.080901
H	-2.031093	-1.333208	2.982749
H	-3.695440	-0.867319	2.646386
H	-3.041774	-2.345500	1.959202
H	5.487725	0.648073	-0.209708
H	6.092513	1.751298	1.022940
H	4.876849	0.555748	1.450610
H	-5.604093	0.603141	-1.560888
H	-6.594937	-0.855601	-1.493548
H	-5.102747	-0.870011	-2.433163

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	1.763977
S1	C19	1.799718
P2	O5	1.481901
P2	O4	1.600002
P2	N6	1.634930
P2	O3	1.621291
O3	C10	1.371430
O4	C13	1.438219
N6	C7	1.462486
N6	H21	1.011311
C7	C9	1.521331
C7	H20	1.092692
C7	C8	1.520951
C8	H22	1.090770
C8	H23	1.092493
C8	H24	1.090563
C9	H25	1.090436
C9	H26	1.091039
C9	H27	1.092406
C10	C12	1.388267
C10	C14	1.383508
C11	C15	1.403686
C11	C17	1.498218
C11	C12	1.390165
C12	H28	1.082911
C13	H29	1.089343
C13	C18	1.510112
C13	H30	1.091769
C14	C16	1.385691
C14	H31	1.082727
C15	C16	1.390987
C16	H32	1.081064
C17	H33	1.088968
C17	H34	1.092592
C17	H35	1.092689
C18	H38	1.090900
C18	H37	1.091023
C18	H36	1.090218
C19	H41	1.088908
C19	H40	1.089380
C19	H39	1.089303

Solvation input


CPCM Dielectric	-0.02995322Eh
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	-1528.85369977	Eh
Nuclear Repulsion	1837.15278096	Eh
Electronic Energy	-3366.00648072	Eh
One Electron Energy	-5750.46044116	Eh
Two Electron Energy	2384.45396044	Eh
Potential Energy	-3052.55254887	Eh
Kinetic Energy	1523.69884911	Eh
Virial Ratio	2.00338312
Dispersion correction	-0.020219710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.52756	-10.01123	0.51633
y	-10.98120	9.90644	-1.07477
z	-7.05835	5.26277	-1.79558
μ [Debye]			5.47864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85369977	Eh
Final Single Point Energy	-1528.87391948
CPCM Dielectric	-0.02995322	Eh
Nuclear Repulsion	1837.15278096	Eh
Dispersion correction	-0.020219710	Eh

Report data

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