Terbufos_CONF38_octanol

Title:	Terbufos_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391354
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_CONF38_octanol
S	1.702431	-1.481385	-0.611504
S	0.422752	1.207679	0.205901
S	-1.812230	0.587440	-2.287937
P	-1.483968	0.589556	-0.392811
O	-1.747989	-0.848341	0.242126
O	-2.382204	1.548272	0.524034
C	3.155334	-1.524537	0.525227
C	4.415427	-1.099367	-0.216487
C	2.929656	-0.650659	1.749378
C	3.257573	-2.989085	0.939589
C	1.467133	0.263173	-0.959409
C	-1.612195	-1.136133	1.648015
C	-2.949780	2.788358	0.058465
C	-1.334171	-2.607360	1.807975
C	-1.933537	3.897859	-0.046787
H	4.356427	-0.070269	-0.575170
H	5.277674	-1.154941	0.453595
H	4.613023	-1.744808	-1.073121
H	2.011262	-0.914338	2.273709
H	2.885037	0.409519	1.498761
H	3.763010	-0.778811	2.444829
H	4.121209	-3.122454	1.594494
H	2.372246	-3.317950	1.486263
H	3.392266	-3.648604	0.080341
H	2.420103	0.792186	-0.989203
H	1.029672	0.350073	-1.954636
H	-0.797763	-0.546994	2.076735
H	-2.537693	-0.851766	2.151468
H	-3.446327	2.619972	-0.899090
H	-3.714901	3.033288	0.794021
H	-2.132462	-3.218601	1.386439
H	-0.392717	-2.882835	1.332840
H	-1.260295	-2.843054	2.870210
H	-2.453189	4.825071	-0.293481
H	-1.405828	4.053067	0.894588
H	-1.200137	3.712430	-0.831754

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	1.845250
S1	C11	1.794404
S2	C11	1.827778
S2	P4	2.091916
S3	P4	1.923347
P4	O6	1.602052
P4	O5	1.593863
O5	C12	1.441453
O6	C13	1.441080
C7	C8	1.522742
C7	C10	1.525467
C7	C9	1.520901
C8	H16	1.091411
C8	H18	1.090624
C8	H17	1.093420
C9	H20	1.090311
C9	H21	1.092957
C9	H19	1.089907
C10	H22	1.092042
C10	H23	1.091242
C10	H24	1.091519
C11	H25	1.090364
C11	H26	1.090596
C12	H28	1.091273
C12	C14	1.505787
C12	H27	1.092788
C13	H30	1.089240
C13	C15	1.508251
C13	H29	1.091707
C14	H33	1.090574
C14	H32	1.089943
C14	H31	1.090219
C15	H36	1.090153
C15	H34	1.091155
C15	H35	1.090300

Solvation input


CPCM Dielectric	-0.01887189Eh
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	-2042.19978567	Eh
Nuclear Repulsion	1717.02208376	Eh
Electronic Energy	-3759.22186942	Eh
One Electron Energy	-6229.39772306	Eh
Two Electron Energy	2470.17585364	Eh
Potential Energy	-4079.16136660	Eh
Kinetic Energy	2036.96158094	Eh
Virial Ratio	2.00257158
Dispersion correction	-0.018248541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86108	-15.64639	1.21469
y	-5.33179	5.98246	0.65068
z	14.59603	-12.51697	2.07906
μ [Debye]			6.33992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19978567	Eh
Final Single Point Energy	-2042.21803421
CPCM Dielectric	-0.01887189	Eh
Nuclear Repulsion	1717.02208376	Eh
Dispersion correction	-0.018248541	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License