Fenamiphos_CONF345_octanol

Title:	Fenamiphos_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383625
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_CONF345_octanol
S	-4.953237	-0.220522	0.206065
P	2.087076	0.183591	0.147091
O	0.812984	0.762515	-0.672880
O	3.201840	1.236625	-0.305521
O	1.913094	0.087135	1.615363
N	2.430110	-1.207048	-0.634485
C	3.330023	-2.233429	-0.107813
C	4.230196	-2.741356	-1.221980
C	2.547336	-3.359648	0.551493
C	-0.500152	0.456093	-0.411760
C	-2.789781	1.222205	-0.552739
C	-1.431577	1.430802	-0.740831
C	3.539371	2.374479	0.508843
C	-0.917581	-0.750555	0.121278
C	-3.216714	-0.001223	-0.008845
C	-2.274712	-0.968534	0.319740
C	-3.771753	2.290884	-0.922327
C	2.430871	3.395428	0.607712
C	-5.079141	-1.846577	0.965658
H	3.961480	-1.762535	0.650104
H	1.999481	-1.395574	-1.529809
H	4.818901	-1.931792	-1.654887
H	4.920953	-3.496780	-0.846312
H	3.642766	-3.199329	-2.021673
H	1.941361	-2.981673	1.375771
H	3.219456	-4.119931	0.953129
H	1.881951	-3.845351	-0.165921
H	-1.089595	2.371885	-1.155653
H	3.844865	2.036374	1.501034
H	4.414351	2.810096	0.027716
H	-0.219324	-1.538088	0.372575
H	-2.576065	-1.919332	0.736773
H	-4.358439	2.614911	-0.059394
H	-3.265379	3.167537	-1.323519
H	-4.480828	1.945135	-1.678347
H	2.099015	3.727678	-0.376271
H	1.569019	3.020404	1.160683
H	2.805844	4.268045	1.144594
H	-4.568848	-1.889637	1.927004
H	-4.710843	-2.637384	0.313567
H	-6.141540	-2.016238	1.137021

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	1.763460
S1	C19	1.799135
P2	N6	1.631689
P2	O4	1.598886
P2	O5	1.481687
P2	O3	1.621979
O3	C10	1.373464
O4	C13	1.439384
N6	C7	1.463108
N6	H21	1.011231
C7	H20	1.093123
C7	C9	1.521727
C7	C8	1.519760
C8	H22	1.090585
C8	H23	1.090384
C8	H24	1.092850
C9	H27	1.092395
C9	H26	1.091369
C9	H25	1.090644
C10	C12	1.387767
C10	C14	1.383610
C11	C12	1.386942
C11	C17	1.497645
C11	C15	1.405300
C12	H28	1.083820
C13	H29	1.091826
C13	C18	1.510260
C13	H30	1.089420
C14	H31	1.082091
C14	C16	1.388779
C15	C16	1.389614
C16	H32	1.081086
C17	H34	1.088986
C17	H35	1.092655
C17	H33	1.092633
C18	H38	1.091012
C18	H36	1.090294
C18	H37	1.090509
C19	H39	1.089238
C19	H41	1.089423
C19	H40	1.089147

Solvation input


CPCM Dielectric	-0.03023387Eh
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	-1528.85302569	Eh
Nuclear Repulsion	1809.92102627	Eh
Electronic Energy	-3338.77405196	Eh
One Electron Energy	-5696.26178538	Eh
Two Electron Energy	2357.48773342	Eh
Potential Energy	-3052.55373228	Eh
Kinetic Energy	1523.70070659	Eh
Virial Ratio	2.00338145
Dispersion correction	-0.018575734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64287	-7.32232	0.32055
y	-6.45229	5.62808	-0.82421
z	0.17996	-1.14890	-0.96894
μ [Debye]			3.33442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85302569	Eh
Final Single Point Energy	-1528.87160142
CPCM Dielectric	-0.03023387	Eh
Nuclear Repulsion	1809.92102627	Eh
Dispersion correction	-0.018575734	Eh

Report data

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