Fenthion_CONF52_octanol

Title:	Fenthion_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF52_octanol
S	-4.507761	-0.246881	0.044618
S	2.066363	-1.644769	-1.327929
P	2.429477	-0.199970	-0.128744
O	1.318787	0.039003	1.034532
O	3.742470	-0.257938	0.768703
O	2.592285	1.189436	-0.876242
C	-2.062299	1.083516	0.074790
C	-0.031312	-0.022853	0.767481
C	-2.753281	-0.117435	0.288740
C	-0.689776	1.106009	0.309844
C	-0.712077	-1.204156	1.000489
C	-2.074916	-1.239446	0.757388
C	-2.741810	2.327075	-0.408075
C	-4.612443	-0.277525	-1.766008
C	4.032158	-1.398754	1.582500
C	2.963347	2.400441	-0.200688
H	-0.136362	2.024868	0.152880
H	-0.190218	-2.079586	1.363837
H	-2.619319	-2.159220	0.926540
H	-3.737955	2.433699	0.021138
H	-2.161539	3.213642	-0.154187
H	-2.858331	2.318670	-1.494091
H	-4.281249	0.659431	-2.209287
H	-5.661224	-0.425500	-2.021806
H	-4.034975	-1.103948	-2.176147
H	5.054238	-1.283338	1.934270
H	3.954658	-2.323483	1.008615
H	3.360523	-1.447168	2.440009
H	4.044269	2.446190	-0.070904
H	2.477434	2.500586	0.770008
H	2.645547	3.222531	-0.837560

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	C9	1.776106
S1	C14	1.813908
S2	P3	1.912417
P3	O5	1.591453
P3	O6	1.586099
P3	O4	1.626023
O4	C8	1.377646
O5	C15	1.430960
O6	C16	1.435477
C7	C9	1.401968
C7	C10	1.392687
C7	C13	1.497108
C8	C10	1.384679
C8	C11	1.383189
C9	C12	1.392379
C10	H17	1.084069
C11	H18	1.082006
C11	C12	1.384801
C12	H19	1.082114
C13	H21	1.089575
C13	H22	1.092281
C13	H20	1.089907
C14	H25	1.088420
C14	H24	1.089620
C14	H23	1.088151
C15	H27	1.091088
C15	H26	1.087065
C15	H28	1.090302
C16	H29	1.089646
C16	H31	1.087398
C16	H30	1.090134

Solvation input


CPCM Dielectric	-0.02141391Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.70846050	Eh
Nuclear Repulsion	1543.47758192	Eh
Electronic Energy	-3297.18604242	Eh
One Electron Energy	-5482.09646084	Eh
Two Electron Energy	2184.91041842	Eh
Potential Energy	-3502.52977303	Eh
Kinetic Energy	1748.82131253	Eh
Virial Ratio	2.00279454
Dispersion correction	-0.014251974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39388	6.99909	0.60521
y	8.28716	-6.94233	1.34483
z	-0.07681	0.90228	0.82547
μ [Debye]			4.29576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.7084605	Eh
Final Single Point Energy	-1753.72271247
CPCM Dielectric	-0.02141391	Eh
Nuclear Repulsion	1543.47758192	Eh
Dispersion correction	-0.014251974	Eh

Report data

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