Cadusafos_CONF622_octanol

Title:	Cadusafos_CONF622_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386998
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF622_octanol
S	0.958467	0.891884	1.425911
S	-0.701204	-1.032770	-0.873700
P	-0.783793	0.662044	0.321816
O	-0.708899	1.731144	-0.866944
O	-1.932702	0.749140	1.258549
C	2.275250	0.709102	0.137099
C	-1.453516	-2.292785	0.254558
C	2.994432	-0.616949	0.349913
C	-1.885454	-3.470365	-0.615022
C	3.178821	1.927508	0.207584
C	-0.492877	-2.715388	1.348381
C	4.034795	-0.904682	-0.723523
C	-2.966524	-3.154050	-1.635408
C	-0.805359	3.145764	-0.588467
C	-2.207427	3.641007	-0.841201
H	1.780260	0.694121	-0.836506
H	-2.339838	-1.828028	0.689576
H	2.252684	-1.418545	0.351663
H	3.464481	-0.623881	1.337516
H	-1.011705	-3.907065	-1.107837
H	-2.255948	-4.235675	0.073232
H	3.692898	1.994745	1.167825
H	2.614447	2.847584	0.059264
H	3.937762	1.881312	-0.574597
H	-0.976377	-3.457002	1.987880
H	-0.196646	-1.881424	1.983226
H	0.409810	-3.166615	0.935098
H	3.596281	-0.863492	-1.722480
H	4.451147	-1.903731	-0.590484
H	4.867558	-0.201810	-0.695287
H	-3.835417	-2.693804	-1.161460
H	-3.304684	-4.066637	-2.127653
H	-2.617161	-2.476229	-2.414700
H	-0.091504	3.628282	-1.255272
H	-0.491680	3.359962	0.436445
H	-2.242965	4.719009	-0.679473
H	-2.519668	3.447756	-1.867899
H	-2.925750	3.177532	-0.164964

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	C6	1.851584
S1	P3	2.075409
S2	P3	2.075686
S2	C7	1.851102
P3	O5	1.484940
P3	O4	1.600542
O4	C14	1.444993
C6	H16	1.092312
C6	C10	1.518526
C6	C8	1.523458
C7	C11	1.515872
C7	H17	1.091241
C7	C9	1.526248
C8	H18	1.092131
C8	H19	1.093780
C8	C12	1.522304
C9	H20	1.094080
C9	H21	1.093919
C9	C13	1.519854
C10	H22	1.091265
C10	H23	1.089521
C10	H24	1.090840
C11	H26	1.089163
C11	H27	1.090529
C11	H25	1.092118
C12	H29	1.090480
C12	H28	1.091745
C12	H30	1.090101
C13	H33	1.090317
C13	H31	1.091526
C13	H32	1.090629
C14	C15	1.508289
C14	H34	1.089514
C14	H35	1.093032
C15	H36	1.090645
C15	H37	1.090389
C15	H38	1.089997

Solvation input


CPCM Dielectric	-0.02146598Eh
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	-1683.32740303	Eh
Nuclear Repulsion	1572.77440806	Eh
Electronic Energy	-3256.10181109	Eh
One Electron Energy	-5443.27511436	Eh
Two Electron Energy	2187.17330327	Eh
Potential Energy	-3361.86325014	Eh
Kinetic Energy	1678.53584711	Eh
Virial Ratio	2.00285460
Dispersion correction	-0.018036287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.04434	-6.55014	1.49420
y	-7.38593	7.17604	-0.20990
z	-6.27721	5.31771	-0.95950
μ [Debye]			4.54501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32740303	Eh
Final Single Point Energy	-1683.34543932
CPCM Dielectric	-0.02146598	Eh
Nuclear Repulsion	1572.77440806	Eh
Dispersion correction	-0.018036287	Eh

Report data

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