Terbufos_CONF26_octanol

Title:	Terbufos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391442
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF26_octanol
S	2.068821	-0.163998	-0.963346
S	-0.031316	-1.596727	0.816803
S	-1.516568	-0.081614	-1.833140
P	-1.233035	-0.065937	0.074248
O	-2.526973	-0.222785	1.005010
O	-0.595477	1.250752	0.710218
C	3.468687	-0.018734	0.226607
C	4.080132	1.341428	-0.102783
C	2.986664	-0.034980	1.669432
C	4.487161	-1.123531	-0.017195
C	1.226029	-1.684353	-0.514505
C	-3.536575	-1.215107	0.731640
C	-0.577104	2.518573	0.027893
C	-4.762111	-0.569413	0.136030
C	-1.915071	3.213815	0.081472
H	4.417275	1.399789	-1.139622
H	3.374381	2.155544	0.071887
H	4.949464	1.514260	0.534938
H	2.229491	0.727679	1.852564
H	3.830889	0.160834	2.335811
H	2.567277	-1.000081	1.953762
H	5.340815	-0.998017	0.653732
H	4.073812	-2.115055	0.174787
H	4.860120	-1.105527	-1.041588
H	0.730749	-2.044945	-1.415123
H	1.926553	-2.458134	-0.198561
H	-3.146049	-1.994565	0.071852
H	-3.763413	-1.682413	1.690169
H	0.186693	3.099590	0.543219
H	-0.247337	2.375119	-1.002421
H	-5.539159	-1.323565	0.005033
H	-5.160310	0.209238	0.787976
H	-4.548981	-0.132266	-0.839589
H	-2.257522	3.349900	1.107650
H	-1.821753	4.201230	-0.373106
H	-2.679697	2.667803	-0.472110

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	C7	1.843018
S1	C11	1.795337
S2	P4	2.082987
S2	C11	1.833296
S3	P4	1.928410
P4	O6	1.595183
P4	O5	1.601623
O5	C12	1.441780
O6	C13	1.439887
C7	C8	1.527221
C7	C9	1.521300
C7	C10	1.522270
C8	H18	1.091924
C8	H16	1.091836
C8	H17	1.091503
C9	H20	1.093215
C9	H19	1.090182
C9	H21	1.090022
C10	H23	1.091254
C10	H22	1.092988
C10	H24	1.090323
C11	H26	1.090546
C11	H25	1.089239
C12	C14	1.507850
C12	H28	1.090233
C12	H27	1.093337
C13	H29	1.089278
C13	C15	1.508770
C13	H30	1.091271
C14	H33	1.090117
C14	H31	1.090738
C14	H32	1.090822
C15	H34	1.090336
C15	H35	1.091026
C15	H36	1.090521

Solvation input


CPCM Dielectric	-0.01646378Eh
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	-2042.19807167	Eh
Nuclear Repulsion	1733.54423058	Eh
Electronic Energy	-3775.74230225	Eh
One Electron Energy	-6262.89722298	Eh
Two Electron Energy	2487.15492074	Eh
Potential Energy	-4079.16772917	Eh
Kinetic Energy	2036.96965750	Eh
Virial Ratio	2.00256676
Dispersion correction	-0.018082634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55949	-8.96557	0.59392
y	7.24940	-7.34910	-0.09971
z	5.08709	-4.15613	0.93095
μ [Debye]			2.81825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19807167	Eh
Final Single Point Energy	-2042.2161543
CPCM Dielectric	-0.01646378	Eh
Nuclear Repulsion	1733.54423058	Eh
Dispersion correction	-0.018082634	Eh

Report data

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