Fenamiphos_CONF363_octanol

Title:	Fenamiphos_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383620
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_CONF363_octanol
S	-4.472139	-0.888825	-0.728791
P	2.164556	0.612844	0.991518
O	0.676385	0.904865	1.566898
O	2.183301	1.681873	-0.196258
O	3.138325	0.804873	2.088553
N	2.251047	-0.865555	0.294998
C	1.678842	-1.336656	-0.969198
C	0.816942	-2.566908	-0.729615
C	2.775152	-1.628472	-1.984521
C	-0.496821	0.503990	0.971050
C	-2.435469	-0.937454	1.054404
C	-1.217428	-0.517529	1.570908
C	3.383179	1.914574	-0.957520
C	-0.986380	1.130123	-0.161189
C	-2.926821	-0.313969	-0.104840
C	-2.197555	0.713049	-0.695255
C	-3.193763	-2.041809	1.723604
C	4.068138	3.180680	-0.507355
C	-4.751761	0.135868	-2.181335
H	1.043809	-0.542451	-1.365881
H	2.738246	-1.568608	0.835555
H	0.374036	-2.913234	-1.664231
H	1.412766	-3.387346	-0.322031
H	0.006352	-2.358484	-0.031932
H	3.455177	-2.400323	-1.616961
H	3.364371	-0.739375	-2.208504
H	2.344351	-1.985617	-2.921247
H	-0.824571	-0.993223	2.461894
H	4.063703	1.062791	-0.882784
H	3.069777	1.989891	-1.998945
H	-0.447756	1.943232	-0.629034
H	-2.559788	1.212132	-1.583190
H	-3.346569	-2.891535	1.053920
H	-2.660727	-2.405876	2.600591
H	-4.182016	-1.711672	2.052526
H	4.932560	3.367587	-1.145976
H	3.405554	4.043267	-0.583513
H	4.421891	3.101289	0.520724
H	-5.707117	-0.185784	-2.594208
H	-3.986353	-0.010613	-2.942120
H	-4.829945	1.192615	-1.930129

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	1.762890
S1	C19	1.799463
P2	O3	1.622033
P2	O4	1.598120
P2	O5	1.479387
P2	N6	1.636546
O3	C10	1.375554
O4	C13	1.439922
N6	C7	1.465451
N6	H21	1.011854
C7	C8	1.521115
C7	C9	1.522476
C7	H20	1.091506
C8	H23	1.092817
C8	H24	1.089614
C8	H22	1.090694
C9	H26	1.089881
C9	H25	1.092377
C9	H27	1.091145
C10	C14	1.383357
C10	C12	1.386580
C11	C15	1.404994
C11	C12	1.388070
C11	C17	1.497477
C12	H28	1.083733
C13	H29	1.092810
C13	H30	1.090165
C13	C18	1.508258
C14	C16	1.387848
C14	H31	1.081731
C15	C16	1.391109
C16	H32	1.081076
C17	H34	1.088935
C17	H35	1.092623
C17	H33	1.092639
C18	H37	1.090355
C18	H38	1.090133
C18	H36	1.090870
C19	H40	1.089082
C19	H41	1.089005
C19	H39	1.089325

Solvation input


CPCM Dielectric	-0.03377832Eh
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	-1528.85251780	Eh
Nuclear Repulsion	1856.48503776	Eh
Electronic Energy	-3385.33755555	Eh
One Electron Energy	-5788.54311784	Eh
Two Electron Energy	2403.20556229	Eh
Potential Energy	-3052.54635128	Eh
Kinetic Energy	1523.69383348	Eh
Virial Ratio	2.00338564
Dispersion correction	-0.021207489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56624	-5.22691	-0.66067
y	-6.61451	5.67988	-0.93464
z	-15.83730	12.84584	-2.99146
μ [Debye]			8.14124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8525178	Eh
Final Single Point Energy	-1528.87372528
CPCM Dielectric	-0.03377832	Eh
Nuclear Repulsion	1856.48503776	Eh
Dispersion correction	-0.021207489	Eh

Report data

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