Fenamiphos_CONF603_octanol

Title:	Fenamiphos_CONF603_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383596
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_CONF603_octanol
S	-4.869143	-0.600503	-0.471621
P	1.913758	0.732086	0.699935
O	0.676822	1.422815	-0.104383
O	3.032693	1.490284	-0.145529
O	1.905081	0.964818	2.162875
N	1.969316	-0.852587	0.310010
C	2.078807	-1.422488	-1.032721
C	0.853659	-2.261144	-1.365919
C	3.361748	-2.231843	-1.154869
C	-0.594493	0.921016	-0.131541
C	-2.448367	-0.279126	0.854686
C	-1.147420	0.212653	0.926495
C	4.416011	1.352542	0.236291
C	-1.336386	1.168063	-1.276472
C	-3.192078	-0.045764	-0.309207
C	-2.630621	0.684592	-1.352916
C	-3.002842	-1.043943	2.016699
C	4.884349	2.561660	1.006526
C	-4.625093	-2.350623	-0.874339
H	2.128716	-0.591125	-1.739513
H	1.834228	-1.512742	1.063771
H	0.746142	-3.092686	-0.665556
H	-0.060249	-1.667722	-1.329979
H	0.939402	-2.682785	-2.368317
H	4.238965	-1.615851	-0.953352
H	3.466242	-2.644658	-2.159314
H	3.366571	-3.067014	-0.450693
H	-0.584740	0.052444	1.837948
H	4.571795	0.438953	0.816228
H	4.973402	1.242967	-0.693833
H	-0.906206	1.726740	-2.097906
H	-3.213228	0.871857	-2.245796
H	-3.052531	-2.113268	1.801174
H	-2.377634	-0.921025	2.899988
H	-4.013876	-0.722620	2.265544
H	4.348834	2.669991	1.949711
H	5.945761	2.454879	1.234075
H	4.758566	3.476655	0.426990
H	-5.611402	-2.781393	-1.046415
H	-4.152324	-2.894225	-0.058274
H	-4.034262	-2.465697	-1.781464

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	1.812364
S1	C15	1.773883
P2	O5	1.481362
P2	O4	1.594268
P2	N6	1.632886
P2	O3	1.629124
O3	C10	1.367034
O4	C13	1.441641
N6	C7	1.462772
N6	H21	1.011044
C7	H20	1.092342
C7	C8	1.521628
C7	C9	1.521812
C8	H22	1.092488
C8	H24	1.090841
C8	H23	1.090261
C9	H26	1.090983
C9	H27	1.092427
C9	H25	1.090672
C10	C12	1.388145
C10	C14	1.386472
C11	C15	1.400789
C11	C12	1.392647
C11	C17	1.497552
C12	H28	1.083062
C13	H29	1.093271
C13	H30	1.089872
C13	C18	1.508167
C14	H31	1.082557
C14	C16	1.383702
C15	C16	1.392114
C16	H32	1.082467
C17	H34	1.089125
C17	H35	1.089661
C17	H33	1.091960
C18	H37	1.090769
C18	H36	1.090005
C18	H38	1.090367
C19	H40	1.088566
C19	H41	1.088668
C19	H39	1.089944

Solvation input


CPCM Dielectric	-0.03048612Eh
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	-1528.85248159	Eh
Nuclear Repulsion	1841.46521290	Eh
Electronic Energy	-3370.31769449	Eh
One Electron Energy	-5758.55602514	Eh
Two Electron Energy	2388.23833065	Eh
Potential Energy	-3052.55639673	Eh
Kinetic Energy	1523.70391514	Eh
Virial Ratio	2.00337898
Dispersion correction	-0.020851655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44590	-10.22516	1.22074
y	-15.75053	13.40993	-2.34060
z	-4.23807	2.82405	-1.41402
μ [Debye]			7.61185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85248159	Eh
Final Single Point Energy	-1528.87333325
CPCM Dielectric	-0.03048612	Eh
Nuclear Repulsion	1841.4652129	Eh
Dispersion correction	-0.020851655	Eh

Report data

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