Fenthion_CONF28_octanol

Title:	Fenthion_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383444
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_CONF28_octanol
S	-4.508793	-0.173996	-0.082617
S	2.100094	-1.981576	-0.606435
P	2.420724	-0.242728	0.123260
O	1.306841	0.885033	-0.231074
O	2.547859	-0.256750	1.705076
O	3.738088	0.536786	-0.319619
C	-2.136191	0.569145	0.985797
C	-0.044695	0.604271	-0.214415
C	-2.773285	0.114869	-0.181544
C	-0.767582	0.803662	0.950342
C	-0.667294	0.163632	-1.365717
C	-2.033174	-0.076092	-1.344447
C	-2.905615	0.794532	2.250755
C	-4.903705	-0.917832	-1.672533
C	2.928409	0.898529	2.467301
C	4.018399	0.774824	-1.703105
H	-0.265290	1.156516	1.843785
H	-0.102752	0.013162	-2.276381
H	-2.505822	-0.415636	-2.255451
H	-2.252331	1.141387	3.050192
H	-3.690293	1.543555	2.120721
H	-3.392124	-0.121066	2.595393
H	-5.960567	-1.178271	-1.626524
H	-4.336415	-1.830981	-1.847705
H	-4.762188	-0.226341	-2.501757
H	4.007997	1.038751	2.431794
H	2.627488	0.704704	3.493607
H	2.432321	1.805111	2.120567
H	3.369836	1.554533	-2.103039
H	3.899046	-0.134493	-2.293716
H	5.052668	1.103933	-1.763707

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	C14	1.799189
S1	C9	1.762163
S2	P3	1.912812
P3	O6	1.593497
P3	O5	1.586979
P3	O4	1.624233
O4	C8	1.380491
O5	C15	1.435435
O6	C16	1.431527
C7	C13	1.497642
C7	C10	1.389009
C7	C9	1.405326
C8	C10	1.385273
C8	C11	1.381046
C9	C12	1.391608
C10	H17	1.083994
C11	C12	1.386920
C11	H18	1.081969
C12	H19	1.081025
C13	H20	1.089123
C13	H21	1.092549
C13	H22	1.092605
C14	H23	1.089451
C14	H24	1.089194
C14	H25	1.088944
C15	H27	1.086934
C15	H26	1.089235
C15	H28	1.090054
C16	H31	1.087059
C16	H29	1.090196
C16	H30	1.090836

Solvation input


CPCM Dielectric	-0.02249078Eh
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	-1753.71116308	Eh
Nuclear Repulsion	1539.51190916	Eh
Electronic Energy	-3293.22307224	Eh
One Electron Energy	-5474.40401551	Eh
Two Electron Energy	2181.18094328	Eh
Potential Energy	-3502.53229592	Eh
Kinetic Energy	1748.82113284	Eh
Virial Ratio	2.00279619
Dispersion correction	-0.013630008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58052	7.60147	0.02095
y	6.40134	-4.71479	1.68655
z	0.69926	-0.95825	-0.25899
μ [Debye]			4.33746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.71116308	Eh
Final Single Point Energy	-1753.72479309
CPCM Dielectric	-0.02249078	Eh
Nuclear Repulsion	1539.51190916	Eh
Dispersion correction	-0.013630008	Eh

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