Fenamiphos_CONF364_octanol

Title:	Fenamiphos_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383619
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_CONF364_octanol
S	-4.790622	-0.760254	0.678569
P	1.974706	1.090402	0.322410
O	0.645463	1.189398	-0.609178
O	2.992985	1.414932	-0.865783
O	2.024889	2.019840	1.474031
N	2.088720	-0.481468	0.753453
C	2.098011	-1.631012	-0.151084
C	1.080190	-2.663074	0.311226
C	3.493612	-2.226912	-0.260462
C	-0.592182	0.727879	-0.252072
C	-2.725477	-0.085663	-1.061700
C	-1.433244	0.371895	-1.296089
C	4.199058	2.161535	-0.619129
C	-1.026800	0.637990	1.062588
C	-3.155787	-0.209511	0.267586
C	-2.304777	0.159414	1.304007
C	-3.595347	-0.444772	-2.226606
C	5.224193	1.394704	0.181831
C	-4.647541	-2.539595	0.370038
H	1.797085	-1.274625	-1.139264
H	2.338914	-0.669247	1.715066
H	0.075556	-2.240327	0.349676
H	1.060121	-3.515879	-0.368549
H	1.327940	-3.039133	1.306628
H	4.208560	-1.491913	-0.631311
H	3.500507	-3.075038	-0.946616
H	3.845351	-2.581458	0.711012
H	-1.075710	0.467328	-2.314818
H	4.588732	2.396617	-1.608731
H	3.952675	3.105939	-0.130120
H	-0.405160	0.938646	1.895189
H	-2.646715	0.075854	2.327537
H	-3.548496	-1.514905	-2.440315
H	-4.640346	-0.200482	-2.039662
H	-3.275862	0.077409	-3.127745
H	6.132882	1.994022	0.255099
H	4.888142	1.189272	1.199135
H	5.487214	0.450997	-0.296158
H	-5.606597	-2.989292	0.626830
H	-3.876931	-2.985276	0.996680
H	-4.438945	-2.755351	-0.676312

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	1.811551
S1	C15	1.773390
P2	O5	1.480744
P2	O4	1.598128
P2	N6	1.633883
P2	O3	1.626205
O3	C10	1.368316
O4	C13	1.439745
N6	H21	1.011216
N6	C7	1.462780
C7	C8	1.521461
C7	C9	1.521434
C7	H20	1.092734
C8	H23	1.090767
C8	H24	1.092532
C8	H22	1.090634
C9	H25	1.090368
C9	H26	1.090950
C9	H27	1.092330
C10	C14	1.387553
C10	C12	1.387113
C11	C12	1.390742
C11	C17	1.497544
C11	C15	1.402678
C12	H28	1.083857
C13	C18	1.510122
C13	H29	1.089230
C13	H30	1.091665
C14	H31	1.081691
C14	C16	1.385837
C15	C16	1.390860
C16	H32	1.082367
C17	H33	1.092269
C17	H34	1.089334
C17	H35	1.089401
C18	H38	1.090063
C18	H37	1.090890
C18	H36	1.090993
C19	H40	1.088647
C19	H39	1.089935
C19	H41	1.088536

Solvation input


CPCM Dielectric	-0.02894126Eh
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	-1528.85097371	Eh
Nuclear Repulsion	1837.91364737	Eh
Electronic Energy	-3366.76462109	Eh
One Electron Energy	-5751.64575211	Eh
Two Electron Energy	2384.88113102	Eh
Potential Energy	-3052.55400939	Eh
Kinetic Energy	1523.70303568	Eh
Virial Ratio	2.00337857
Dispersion correction	-0.020777926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27505	-10.06469	1.21036
y	-17.86614	15.46510	-2.40104
z	-4.98761	4.01021	-0.97740
μ [Debye]			7.27207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85097371	Eh
Final Single Point Energy	-1528.87175164
CPCM Dielectric	-0.02894126	Eh
Nuclear Repulsion	1837.91364737	Eh
Dispersion correction	-0.020777926	Eh

Report data

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