Fenamiphos_CONF284_octanol

Title:	Fenamiphos_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383637
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_CONF284_octanol
S	-5.039145	0.629343	-0.175292
P	1.849809	-0.008879	0.110458
O	0.707302	-0.591266	-0.894455
O	1.772149	1.536880	-0.281864
O	1.618229	-0.331056	1.537619
N	3.266608	-0.567219	-0.493315
C	3.847790	-1.854878	-0.096997
C	5.347709	-1.806102	-0.337228
C	3.200634	-3.029015	-0.818402
C	-0.620330	-0.290013	-0.688267
C	-2.699266	-0.734530	0.459995
C	-1.344484	-0.988212	0.264040
C	2.224619	2.563859	0.621112
C	-1.222498	0.682291	-1.468509
C	-3.309655	0.258985	-0.318812
C	-2.568528	0.946123	-1.276538
C	-3.444118	-1.511189	1.500906
C	3.720906	2.565528	0.823267
C	-5.068101	1.586253	1.362471
H	3.676526	-1.963358	0.975754
H	3.501856	-0.276659	-1.435578
H	5.809298	-0.981808	0.207456
H	5.817844	-2.732740	-0.006833
H	5.574384	-1.681369	-1.398910
H	3.312906	-2.934936	-1.900718
H	2.135474	-3.101232	-0.594476
H	3.662892	-3.969971	-0.515854
H	-0.856421	-1.759113	0.847829
H	1.900750	3.497346	0.162833
H	1.702197	2.466280	1.574825
H	-0.655832	1.219248	-2.218056
H	-3.050432	1.705657	-1.878475
H	-4.465468	-1.727332	1.189636
H	-2.943341	-2.453909	1.718279
H	-3.504819	-0.955878	2.439410
H	3.991982	3.439407	1.417319
H	4.069057	1.683972	1.361801
H	4.255259	2.628832	-0.125033
H	-6.101867	1.886129	1.533315
H	-4.456965	2.483166	1.278650
H	-4.738392	0.996329	2.215668

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	1.774514
S1	C19	1.811417
P2	N6	1.638171
P2	O4	1.596659
P2	O3	1.629217
P2	O5	1.481289
O3	C10	1.376907
O4	C13	1.440410
N6	H21	1.013719
N6	C7	1.467278
C7	C8	1.519818
C7	H20	1.091739
C7	C9	1.522443
C8	H22	1.090507
C8	H23	1.090342
C8	H24	1.092753
C9	H25	1.092183
C9	H26	1.090836
C9	H27	1.091153
C10	C12	1.385197
C10	C14	1.384471
C11	C15	1.402208
C11	C12	1.392188
C11	C17	1.497164
C12	H28	1.083191
C13	H30	1.091794
C13	H29	1.089178
C13	C18	1.509882
C14	H31	1.082245
C14	C16	1.385012
C15	C16	1.392360
C16	H32	1.082336
C17	H33	1.089386
C17	H34	1.089380
C17	H35	1.092174
C18	H36	1.090892
C18	H37	1.090123
C18	H38	1.090327
C19	H41	1.088422
C19	H39	1.089856
C19	H40	1.088561

Solvation input


CPCM Dielectric	-0.02827962Eh
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	-1528.85221845	Eh
Nuclear Repulsion	1815.65557143	Eh
Electronic Energy	-3344.50778988	Eh
One Electron Energy	-5707.85137902	Eh
Two Electron Energy	2363.34358914	Eh
Potential Energy	-3052.56452178	Eh
Kinetic Energy	1523.71230333	Eh
Virial Ratio	2.00337328
Dispersion correction	-0.019020549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88721	-14.45777	1.42943
y	-2.37245	3.07482	0.70237
z	6.08027	-6.44459	-0.36432
μ [Debye]			4.15281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85221845	Eh
Final Single Point Energy	-1528.871239
CPCM Dielectric	-0.02827962	Eh
Nuclear Repulsion	1815.65557143	Eh
Dispersion correction	-0.019020549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License