Fenamiphos_CONF625_octanol

Title:	Fenamiphos_CONF625_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383593
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_CONF625_octanol
S	-4.667392	0.931666	-0.482512
P	2.025363	-0.378214	0.602810
O	0.805796	-1.261014	-0.015597
O	1.940352	0.927439	-0.322428
O	1.945330	-0.117243	2.058674
N	3.308359	-1.274273	0.139651
C	3.701458	-1.541467	-1.245088
C	4.068150	-3.008991	-1.399454
C	4.835917	-0.626867	-1.682949
C	-0.462188	-0.737701	-0.104772
C	-2.533188	-0.098226	0.960070
C	-1.240541	-0.609031	1.035341
C	1.869853	2.265040	0.202492
C	-0.949947	-0.372345	-1.347368
C	-3.022737	0.291990	-0.294122
C	-2.235969	0.135903	-1.430989
C	-3.351060	0.028552	2.208248
C	0.441457	2.715784	0.386098
C	-4.389585	2.671019	-0.056167
H	2.833064	-1.342081	-1.877318
H	4.040471	-1.380156	0.829889
H	3.234431	-3.653878	-1.120152
H	4.335899	-3.232480	-2.433110
H	4.923671	-3.269244	-0.772021
H	5.100100	-0.809342	-2.725706
H	5.730383	-0.797220	-1.079415
H	4.558431	0.423374	-1.587469
H	-0.843955	-0.920864	1.993853
H	2.424306	2.336756	1.140057
H	2.381342	2.890954	-0.528750
H	-0.339851	-0.485623	-2.234294
H	-2.630971	0.426131	-2.396041
H	-2.840379	-0.426539	3.055980
H	-3.537289	1.074019	2.461554
H	-4.324669	-0.450035	2.101612
H	0.434690	3.759787	0.703348
H	-0.124482	2.646177	-0.543650
H	-0.072922	2.133803	1.151750
H	-3.673365	3.131825	-0.734425
H	-4.046654	2.785871	0.970924
H	-5.345131	3.185122	-0.158925

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	1.774702
S1	C19	1.812263
P2	O5	1.481233
P2	O4	1.602505
P2	O3	1.627608
P2	N6	1.632028
O3	C10	1.374624
O4	C13	1.438641
N6	H21	1.011745
N6	C7	1.464043
C7	C8	1.520499
C7	H20	1.092510
C7	C9	1.521582
C8	H22	1.090402
C8	H23	1.090909
C8	H24	1.092392
C9	H26	1.092402
C9	H27	1.090468
C9	H25	1.091069
C10	C12	1.386451
C10	C14	1.383994
C11	C15	1.401758
C11	C12	1.391950
C11	C17	1.497643
C12	H28	1.083174
C13	C18	1.509038
C13	H29	1.091599
C13	H30	1.090002
C14	H31	1.082445
C14	C16	1.385338
C15	C16	1.391342
C16	H32	1.082397
C17	H33	1.089290
C17	H35	1.090106
C17	H34	1.091717
C18	H36	1.091163
C18	H38	1.090647
C18	H37	1.090671
C19	H41	1.089922
C19	H40	1.088902
C19	H39	1.088737

Solvation input


CPCM Dielectric	-0.02773739Eh
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	-1528.85140466	Eh
Nuclear Repulsion	1850.21914446	Eh
Electronic Energy	-3379.07054912	Eh
One Electron Energy	-5776.58916485	Eh
Two Electron Energy	2397.51861573	Eh
Potential Energy	-3052.55817243	Eh
Kinetic Energy	1523.70676777	Eh
Virial Ratio	2.00337640
Dispersion correction	-0.021130320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38262	-8.27526	1.10736
y	6.87867	-5.79612	1.08256
z	-3.76148	2.66994	-1.09154
μ [Debye]			4.81577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85140466	Eh
Final Single Point Energy	-1528.87253498
CPCM Dielectric	-0.02773739	Eh
Nuclear Repulsion	1850.21914446	Eh
Dispersion correction	-0.021130320	Eh

Report data

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