Fenamiphos_CONF9_octanol

Title:	Fenamiphos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383573
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_CONF9_octanol
S	-4.826400	-0.550862	-0.046091
P	2.133516	0.524128	0.666179
O	0.930968	0.755277	-0.401645
O	3.348104	1.029156	-0.238130
O	1.961081	1.232827	1.954166
N	2.264729	-1.099634	0.801913
C	2.463903	-2.041688	-0.302162
C	1.590010	-3.267105	-0.084969
C	3.931216	-2.416506	-0.449514
C	-0.383823	0.412064	-0.218049
C	-2.562747	0.299312	-1.267342
C	-1.208624	0.591616	-1.321067
C	3.842064	2.380895	-0.178282
C	-0.911951	-0.071543	0.967257
C	-3.099687	-0.194588	-0.066402
C	-2.266431	-0.374182	1.029835
C	-3.425199	0.510109	-2.473568
C	2.963833	3.360330	-0.917663
C	-5.121347	-1.100310	1.641105
H	2.135629	-1.547646	-1.219403
H	2.575375	-1.431085	1.706994
H	1.707500	-3.975741	-0.905777
H	1.860577	-3.783214	0.839209
H	0.535787	-2.994665	-0.024054
H	4.550789	-1.537786	-0.628914
H	4.073705	-3.102566	-1.285479
H	4.299008	-2.911583	0.452450
H	-0.783810	0.973209	-2.242231
H	3.971698	2.680224	0.863359
H	4.831397	2.336363	-0.632479
H	-0.310430	-0.218691	1.853343
H	-2.652814	-0.750848	1.966442
H	-4.235090	1.215122	-2.272058
H	-2.845109	0.903900	-3.306937
H	-3.888800	-0.421597	-2.806850
H	3.455132	4.334213	-0.930286
H	2.803604	3.054115	-1.951646
H	1.993963	3.490711	-0.436495
H	-4.579390	-2.014922	1.878585
H	-6.187906	-1.312269	1.704762
H	-4.884654	-0.328139	2.371825

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	1.763202
S1	C19	1.798754
P2	O5	1.480168
P2	O4	1.596262
P2	N6	1.634700
P2	O3	1.624746
O3	C10	1.371196
O4	C13	1.440408
N6	C7	1.464963
N6	H21	1.012686
C7	C8	1.520693
C7	C9	1.521581
C7	H20	1.092324
C8	H23	1.092557
C8	H22	1.090731
C8	H24	1.090560
C9	H25	1.090048
C9	H26	1.090788
C9	H27	1.092662
C10	C12	1.388951
C10	C14	1.384827
C11	C15	1.405169
C11	C12	1.386354
C11	C17	1.497745
C12	H28	1.083800
C13	H29	1.091521
C13	H30	1.089522
C13	C18	1.509062
C14	C16	1.389288
C14	H31	1.081031
C15	C16	1.388634
C16	H32	1.080926
C17	H34	1.089073
C17	H33	1.092508
C17	H35	1.092739
C18	H38	1.090491
C18	H36	1.090863
C18	H37	1.090212
C19	H40	1.089278
C19	H41	1.089139
C19	H39	1.089325

Solvation input


CPCM Dielectric	-0.02875732Eh
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	-1528.85472042	Eh
Nuclear Repulsion	1825.30664887	Eh
Electronic Energy	-3354.16136929	Eh
One Electron Energy	-5726.92686304	Eh
Two Electron Energy	2372.76549376	Eh
Potential Energy	-3052.55738658	Eh
Kinetic Energy	1523.70266616	Eh
Virial Ratio	2.00338127
Dispersion correction	-0.019020657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17243	-5.69154	0.48089
y	-7.37326	6.16828	-1.20497
z	-5.43839	4.84928	-0.58910
μ [Debye]			3.62174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85472042	Eh
Final Single Point Energy	-1528.87374108
CPCM Dielectric	-0.02875732	Eh
Nuclear Repulsion	1825.30664887	Eh
Dispersion correction	-0.019020657	Eh

Report data

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