Terbufos_CONF413_octanol

Title:	Terbufos_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391337
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_CONF413_octanol
S	1.847766	-0.151431	1.252035
S	0.488060	0.835512	-1.397844
S	-2.756135	0.410230	-1.862526
P	-1.321565	0.214814	-0.590132
O	-1.018839	-1.278916	-0.112633
O	-1.480878	0.987346	0.806591
C	3.193524	-1.175985	0.519886
C	3.299268	-2.363545	1.472861
C	2.835307	-1.663292	-0.876159
C	4.501343	-0.397667	0.501517
C	1.555972	1.157595	0.065377
C	-2.069522	-2.224852	0.168995
C	-2.262913	2.187443	0.950315
C	-2.810410	-1.928396	1.450229
C	-1.591818	3.404732	0.363832
H	2.380350	-2.951529	1.488423
H	4.108580	-3.020672	1.148049
H	3.521112	-2.051619	2.495367
H	2.813555	-0.851899	-1.603520
H	1.865250	-2.160120	-0.895701
H	3.589469	-2.379050	-1.213998
H	4.442435	0.489901	-0.130780
H	4.793930	-0.080712	1.502882
H	5.301610	-1.024317	0.099222
H	1.132507	1.995739	0.615765
H	2.490478	1.512884	-0.372417
H	-2.755524	-2.267541	-0.679843
H	-1.559537	-3.184844	0.234053
H	-3.246981	2.031592	0.503573
H	-2.397933	2.300891	2.025352
H	-2.128287	-1.820356	2.293354
H	-3.423830	-1.030568	1.378249
H	-3.478024	-2.763002	1.667284
H	-2.204284	4.281124	0.580671
H	-0.607133	3.574558	0.800530
H	-1.489146	3.336100	-0.719369

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	C11	1.790768
S1	C7	1.843046
S2	C11	1.839888
S2	P4	2.076634
S3	P4	1.927476
P4	O5	1.597147
P4	O6	1.604064
O5	C12	1.441542
O6	C13	1.439607
C7	C9	1.521423
C7	C8	1.526316
C7	C10	1.522008
C8	H17	1.091927
C8	H18	1.091802
C8	H16	1.091044
C9	H20	1.090060
C9	H21	1.093254
C9	H19	1.089902
C10	H24	1.093142
C10	H23	1.090321
C10	H22	1.091351
C11	H26	1.091419
C11	H25	1.088455
C12	H28	1.088991
C12	H27	1.092221
C12	C14	1.509424
C13	H30	1.089406
C13	C15	1.508683
C13	H29	1.091906
C14	H31	1.089873
C14	H32	1.089752
C14	H33	1.090591
C15	H35	1.090482
C15	H36	1.090218
C15	H34	1.090961

Solvation input


CPCM Dielectric	-0.01911639Eh
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	-2042.19658769	Eh
Nuclear Repulsion	1732.94562427	Eh
Electronic Energy	-3775.14221196	Eh
One Electron Energy	-6261.44913189	Eh
Two Electron Energy	2486.30691993	Eh
Potential Energy	-4079.15572483	Eh
Kinetic Energy	2036.95913714	Eh
Virial Ratio	2.00257121
Dispersion correction	-0.018654693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57404	-12.45634	1.11770
y	-5.58363	5.64582	0.06219
z	11.43163	-10.07282	1.35881
μ [Debye]			4.47491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19658769	Eh
Final Single Point Energy	-2042.21524238
CPCM Dielectric	-0.01911639	Eh
Nuclear Repulsion	1732.94562427	Eh
Dispersion correction	-0.018654693	Eh

Report data

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