Fenamiphos_CONF181_octanol

Title:	Fenamiphos_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383653
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_CONF181_octanol
S	-4.852837	-0.957115	-0.029869
P	1.945679	0.675934	0.624549
O	0.652484	1.204224	-0.202562
O	2.976142	1.529812	-0.244397
O	1.911546	0.941310	2.081833
N	2.184710	-0.902310	0.276498
C	2.309974	-1.481662	-1.060086
C	1.127335	-2.385694	-1.374128
C	3.633629	-2.221038	-1.186978
C	-0.608183	0.673815	-0.128897
C	-2.361443	-0.578204	0.964924
C	-1.066061	-0.073825	0.947910
C	4.361930	1.569109	0.147464
C	-1.447471	0.931549	-1.199129
C	-3.214527	-0.308721	-0.116001
C	-2.744596	0.445189	-1.186808
C	-2.828102	-1.389020	2.135026
C	4.667493	2.821366	0.931126
C	-5.646380	-0.282158	-1.497220
H	2.310627	-0.656453	-1.775763
H	2.118055	-1.557768	1.043264
H	1.076434	-3.222820	-0.673894
H	0.183754	-1.841721	-1.319290
H	1.216655	-2.799899	-2.379526
H	4.477496	-1.555884	-0.998615
H	3.751306	-2.635835	-2.189173
H	3.690793	-3.049256	-0.476701
H	-0.433020	-0.265582	1.805163
H	4.630985	0.677225	0.720189
H	4.934103	1.539693	-0.779655
H	-1.093930	1.512976	-2.041319
H	-3.379234	0.665588	-2.033794
H	-3.131626	-2.394629	1.834237
H	-2.040600	-1.493710	2.879817
H	-3.688845	-0.929568	2.626748
H	4.128289	2.846074	1.878091
H	5.734941	2.856927	1.152834
H	4.415667	3.717938	0.363897
H	-5.646474	0.807115	-1.496622
H	-6.680804	-0.621915	-1.461536
H	-5.199887	-0.653469	-2.418458

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	1.799555
S1	C15	1.764056
P2	O4	1.595628
P2	O5	1.481643
P2	N6	1.633747
P2	O3	1.623440
O3	C10	1.369687
O4	C13	1.440662
N6	C7	1.462121
N6	H21	1.010939
C7	H20	1.092320
C7	C8	1.521358
C7	C9	1.521460
C8	H22	1.092565
C8	H24	1.091040
C8	H23	1.090531
C9	H26	1.091008
C9	H27	1.092569
C9	H25	1.090881
C10	C12	1.388572
C10	C14	1.384279
C11	C17	1.498109
C11	C15	1.403129
C11	C12	1.390217
C12	H28	1.082772
C13	H29	1.093555
C13	H30	1.089861
C13	C18	1.508523
C14	C16	1.385363
C14	H31	1.082743
C15	C16	1.391346
C16	H32	1.081076
C17	H34	1.088960
C17	H35	1.092596
C17	H33	1.092635
C18	H37	1.090809
C18	H36	1.089997
C18	H38	1.090416
C19	H39	1.089273
C19	H40	1.089377
C19	H41	1.088994

Solvation input


CPCM Dielectric	-0.03109001Eh
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	-1528.85526194	Eh
Nuclear Repulsion	1829.37603394	Eh
Electronic Energy	-3358.23129588	Eh
One Electron Energy	-5734.79263394	Eh
Two Electron Energy	2376.56133807	Eh
Potential Energy	-3052.55672427	Eh
Kinetic Energy	1523.70146233	Eh
Virial Ratio	2.00338242
Dispersion correction	-0.019844657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84848	-9.33940	0.50908
y	-9.01617	7.67428	-1.34189
z	-6.64182	4.76594	-1.87588
μ [Debye]			6.00356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85526194	Eh
Final Single Point Energy	-1528.8751066
CPCM Dielectric	-0.03109001	Eh
Nuclear Repulsion	1829.37603394	Eh
Dispersion correction	-0.019844657	Eh

Report data

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