Fenthion_CONF21_octanol

Title:	Fenthion_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383448
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_CONF21_octanol
S	-4.443046	-0.499818	0.223110
S	2.334438	-1.727708	-0.694323
P	2.419586	0.123255	-0.199008
O	1.194677	1.056688	-0.684819
O	2.591478	0.419979	1.361061
O	3.560406	1.024818	-0.841414
C	-2.086406	0.638015	0.907367
C	-0.117875	0.665029	-0.487301
C	-2.768461	-0.059719	-0.104313
C	-0.760486	0.993710	0.695942
C	-0.783765	-0.021318	-1.483803
C	-2.110530	-0.377418	-1.288780
C	-2.766768	0.996805	2.192682
C	-4.957681	-1.354574	-1.274096
C	2.167541	-0.469582	2.397366
C	4.923495	0.592472	-0.816468
H	-0.229659	1.545252	1.463059
H	-0.284662	-0.274640	-2.409763
H	-2.616142	-0.914865	-2.078778
H	-2.087366	1.520594	2.863339
H	-3.630058	1.645568	2.024988
H	-3.130853	0.111000	2.718523
H	-4.911868	-0.711980	-2.152281
H	-5.998166	-1.635247	-1.113683
H	-4.383942	-2.264205	-1.446920
H	2.396735	-1.507127	2.151132
H	1.096580	-0.370518	2.580199
H	2.713133	-0.185815	3.295923
H	5.495688	1.339550	-1.361614
H	5.038626	-0.374736	-1.307137
H	5.301460	0.529301	0.205076

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	1.762137
S1	C14	1.799189
S2	P3	1.917981
P3	O5	1.597313
P3	O4	1.614841
P3	O6	1.589645
O4	C8	1.383909
O5	C15	1.430024
O6	C16	1.430230
C7	C9	1.405535
C7	C10	1.388986
C7	C13	1.497884
C8	C11	1.381122
C8	C10	1.386017
C9	C12	1.391678
C10	H17	1.083718
C11	H18	1.081979
C11	C12	1.387497
C12	H19	1.081013
C13	H21	1.092833
C13	H20	1.088909
C13	H22	1.092574
C14	H24	1.089550
C14	H25	1.089253
C14	H23	1.089144
C15	H26	1.090716
C15	H28	1.088852
C15	H27	1.090962
C16	H29	1.087527
C16	H31	1.091055
C16	H30	1.090643

Solvation input


CPCM Dielectric	-0.02031720Eh
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	-1753.70982155	Eh
Nuclear Repulsion	1541.20199447	Eh
Electronic Energy	-3294.91181601	Eh
One Electron Energy	-5477.73874838	Eh
Two Electron Energy	2182.82693237	Eh
Potential Energy	-3502.52272059	Eh
Kinetic Energy	1748.81289904	Eh
Virial Ratio	2.00280014
Dispersion correction	-0.013543315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29546	7.22762	-0.06784
y	-0.99360	1.00360	0.01000
z	5.73779	-5.03733	0.70047
μ [Debye]			1.78896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70982155	Eh
Final Single Point Energy	-1753.72336486
CPCM Dielectric	-0.0203172	Eh
Nuclear Repulsion	1541.20199447	Eh
Dispersion correction	-0.013543315	Eh

Report data

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