Terbufos_CONF460_octanol

Title:	Terbufos_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391312
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_CONF460_octanol
S	3.033098	-0.158892	0.925264
S	0.069506	-0.047981	1.326464
S	-0.966578	0.878505	-1.797742
P	-1.461603	0.507830	0.034139
O	-2.507009	-0.688785	0.248816
O	-2.195390	1.689588	0.817116
C	3.194189	-1.266366	-0.543551
C	1.951548	-2.120043	-0.747752
C	3.491517	-0.443279	-1.788683
C	4.389129	-2.149712	-0.197652
C	1.539398	0.780278	0.605923
C	-2.321025	-1.977919	-0.364539
C	-3.265172	2.439284	0.194194
C	-3.667073	-2.638216	-0.511264
C	-2.792642	3.824018	-0.163821
H	1.079384	-1.522828	-1.016840
H	2.127850	-2.821478	-1.567481
H	1.705121	-2.699295	0.142309
H	2.658854	0.208274	-2.060351
H	3.666524	-1.108154	-2.639005
H	4.379097	0.176590	-1.658141
H	4.204265	-2.751865	0.693240
H	4.587056	-2.834138	-1.024894
H	5.296023	-1.565154	-0.031620
H	1.651866	1.755942	1.076308
H	1.379124	0.937871	-0.461565
H	-1.843381	-1.861610	-1.340349
H	-1.657599	-2.571675	0.267848
H	-3.643648	1.917659	-0.687359
H	-4.070956	2.472032	0.927194
H	-4.313757	-2.080439	-1.189139
H	-3.530022	-3.637648	-0.925726
H	-4.173047	-2.743645	0.448954
H	-3.623936	4.389912	-0.586494
H	-2.433371	4.364205	0.712457
H	-1.995810	3.792964	-0.907128

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	1.846582
S1	C11	1.793086
S2	C11	1.834605
S2	P4	2.079261
S3	P4	1.933452
P4	O5	1.603386
P4	O6	1.596261
O5	C12	1.439674
O6	C13	1.447242
C7	C9	1.521917
C7	C10	1.525722
C7	C8	1.521387
C8	H17	1.093183
C8	H16	1.090754
C8	H18	1.090169
C9	H20	1.093496
C9	H19	1.091628
C9	H21	1.090448
C10	H22	1.091078
C10	H24	1.091665
C10	H23	1.091762
C11	H26	1.090896
C11	H25	1.088959
C12	H28	1.092059
C12	H27	1.092647
C12	C14	1.506441
C13	H30	1.089793
C13	C15	1.506303
C13	H29	1.092004
C14	H32	1.090608
C14	H31	1.090335
C14	H33	1.090479
C15	H36	1.090143
C15	H34	1.090843
C15	H35	1.090294

Solvation input


CPCM Dielectric	-0.01515976Eh
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	-2042.19968748	Eh
Nuclear Repulsion	1686.54490479	Eh
Electronic Energy	-3728.74459227	Eh
One Electron Energy	-6168.24846490	Eh
Two Electron Energy	2439.50387263	Eh
Potential Energy	-4079.15439692	Eh
Kinetic Energy	2036.95470944	Eh
Virial Ratio	2.00257491
Dispersion correction	-0.017362451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85413	-4.40181	-0.54768
y	-8.28865	7.73396	-0.55469
z	-9.72660	9.22129	-0.50531
μ [Debye]			2.36124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19968748	Eh
Final Single Point Energy	-2042.21704993
CPCM Dielectric	-0.01515976	Eh
Nuclear Repulsion	1686.54490479	Eh
Dispersion correction	-0.017362451	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License