Fenamiphos_CONF44_octanol

Title:	Fenamiphos_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383613
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_CONF44_octanol
S	-4.767717	-1.053633	0.171009
P	1.919422	1.110679	0.251708
O	0.683865	1.029131	-0.796494
O	3.031111	1.344042	-0.874088
O	1.831258	2.167324	1.287068
N	2.046148	-0.390913	0.884716
C	2.170353	-1.640778	0.136576
C	1.169166	-2.657376	0.664353
C	3.596210	-2.168736	0.190705
C	-0.565393	0.554903	-0.478814
C	-2.558714	-0.536376	-1.307808
C	-1.273922	-0.051783	-1.506580
C	4.161969	2.200803	-0.638126
C	-1.136471	0.683820	0.775491
C	-3.135994	-0.416419	-0.032224
C	-2.416935	0.191248	0.989844
C	-3.306841	-1.172006	-2.439017
C	5.165219	1.611078	0.324070
C	-5.142700	-0.708397	1.896770
H	1.922142	-1.426591	-0.905716
H	2.258659	-0.443914	1.872037
H	1.357237	-2.881159	1.717077
H	0.146427	-2.289202	0.574215
H	1.239993	-3.593893	0.109666
H	4.299843	-1.444985	-0.222362
H	3.690916	-3.092206	-0.382270
H	3.895679	-2.383000	1.219216
H	-0.816479	-0.142746	-2.484894
H	4.614390	2.343250	-1.618929
H	3.818674	3.177116	-0.290673
H	-0.619263	1.171832	1.590737
H	-2.840072	0.302191	1.978362
H	-4.228095	-0.629867	-2.665936
H	-2.704555	-1.191667	-3.346012
H	-3.591562	-2.201608	-2.209237
H	4.758998	1.501427	1.330474
H	5.525934	0.639457	-0.014434
H	6.024887	2.279387	0.390769
H	-6.150207	-1.086796	2.066483
H	-5.141317	0.359313	2.112131
H	-4.467097	-1.225893	2.576432

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	1.763481
S1	C19	1.799459
P2	O5	1.481972
P2	O4	1.599290
P2	N6	1.634484
P2	O3	1.622337
O3	C10	1.373484
O4	C13	1.438248
N6	H21	1.011322
N6	C7	1.461952
C7	C8	1.521314
C7	C9	1.521426
C7	H20	1.092638
C8	H22	1.092555
C8	H24	1.090760
C8	H23	1.090721
C9	H27	1.092440
C9	H25	1.090660
C9	H26	1.090902
C10	C14	1.384208
C10	C12	1.387942
C11	C15	1.405260
C11	C17	1.497783
C11	C12	1.387455
C12	H28	1.083802
C13	H29	1.089473
C13	H30	1.091679
C13	C18	1.510002
C14	C16	1.388583
C14	H31	1.081798
C15	C16	1.389578
C16	H32	1.080982
C17	H34	1.088933
C17	H33	1.092756
C17	H35	1.092678
C18	H37	1.090297
C18	H38	1.090924
C18	H36	1.090820
C19	H41	1.089120
C19	H39	1.089522
C19	H40	1.089214

Solvation input


CPCM Dielectric	-0.02961700Eh
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	-1528.85428440	Eh
Nuclear Repulsion	1834.88565201	Eh
Electronic Energy	-3363.73993641	Eh
One Electron Energy	-5745.90727875	Eh
Two Electron Energy	2382.16734234	Eh
Potential Energy	-3052.55189525	Eh
Kinetic Energy	1523.69761085	Eh
Virial Ratio	2.00338432
Dispersion correction	-0.020114039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85348	-10.14292	0.71056
y	-12.79388	11.12799	-1.66588
z	2.57547	-2.30461	0.27087
μ [Debye]			4.65463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8542844	Eh
Final Single Point Energy	-1528.87439844
CPCM Dielectric	-0.029617	Eh
Nuclear Repulsion	1834.88565201	Eh
Dispersion correction	-0.020114039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License