Fenamiphos_CONF78_octanol

Title:	Fenamiphos_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383578
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_CONF78_octanol
S	-4.902995	0.960753	0.387700
P	1.985786	-0.391763	0.163740
O	0.648600	-0.813023	-0.662135
O	1.847399	1.192714	0.062846
O	2.068931	-0.967179	1.526151
N	3.234439	-0.811525	-0.809044
C	3.905837	-2.113035	-0.730004
C	5.310697	-1.973680	-1.292226
C	3.122434	-3.208951	-1.438482
C	-0.626113	-0.382449	-0.385629
C	-2.355537	0.395535	1.112079
C	-1.049900	-0.022563	0.886891
C	2.525957	2.081274	0.970295
C	-1.513807	-0.339987	-1.446116
C	-3.257165	0.431926	0.037392
C	-2.824096	0.058187	-1.230374
C	-2.781271	0.794708	2.491510
C	1.575661	3.177167	1.378692
C	-5.742261	0.789739	-1.194511
H	3.985081	-2.365938	0.328734
H	3.250152	-0.391130	-1.730682
H	5.289143	-1.701926	-2.350210
H	5.877629	-1.211190	-0.757389
H	5.850652	-2.916715	-1.205441
H	2.137158	-3.350000	-0.992076
H	3.648832	-4.162368	-1.377360
H	2.983723	-2.970827	-2.495308
H	-0.376419	-0.076202	1.732991
H	2.879837	1.536978	1.847635
H	3.397958	2.486576	0.455360
H	-1.190330	-0.619868	-2.440775
H	-3.495410	0.078475	-2.077440
H	-1.957221	0.707364	3.198031
H	-3.130959	1.829548	2.520804
H	-3.599393	0.170875	2.859408
H	0.712451	2.777386	1.911088
H	2.088420	3.870586	2.045323
H	1.221174	3.744312	0.517577
H	-6.776729	1.082993	-1.019647
H	-5.737432	-0.239508	-1.550878
H	-5.327385	1.448623	-1.955899

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	1.763840
S1	C19	1.799168
P2	O5	1.481277
P2	N6	1.637572
P2	O4	1.593706
P2	O3	1.627143
O3	C10	1.373588
O4	C13	1.439946
N6	H21	1.013112
N6	C7	1.466612
C7	H20	1.091405
C7	C8	1.519587
C7	C9	1.522069
C8	H24	1.090137
C8	H22	1.092541
C8	H23	1.090346
C9	H26	1.090795
C9	H27	1.092165
C9	H25	1.090845
C10	C12	1.388676
C10	C14	1.383632
C11	C17	1.497805
C11	C15	1.403285
C11	C12	1.389318
C12	H28	1.082746
C13	H30	1.090786
C13	H29	1.091428
C13	C18	1.506928
C14	C16	1.386342
C14	H31	1.082736
C15	C16	1.390849
C16	H32	1.081016
C17	H33	1.088972
C17	H34	1.092718
C17	H35	1.092630
C18	H38	1.090336
C18	H37	1.090022
C18	H36	1.090138
C19	H41	1.089019
C19	H39	1.089357
C19	H40	1.089206

Solvation input


CPCM Dielectric	-0.02920908Eh
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	-1528.85472474	Eh
Nuclear Repulsion	1809.86616658	Eh
Electronic Energy	-3338.72089132	Eh
One Electron Energy	-5696.26025493	Eh
Two Electron Energy	2357.53936361	Eh
Potential Energy	-3052.56051647	Eh
Kinetic Energy	1523.70579173	Eh
Virial Ratio	2.00337922
Dispersion correction	-0.018262236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11510	-9.66081	0.45429
y	0.45285	0.36202	0.81487
z	-3.07150	1.30350	-1.76800
μ [Debye]			5.08120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85472474	Eh
Final Single Point Energy	-1528.87298698
CPCM Dielectric	-0.02920908	Eh
Nuclear Repulsion	1809.86616658	Eh
Dispersion correction	-0.018262236	Eh

Report data

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