Terbufos_CONF497_octanol

Title:	Terbufos_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391300
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_CONF497_octanol
S	3.031693	-0.162795	0.995762
S	0.044056	-0.025448	1.277731
S	-0.834139	0.667543	-1.946385
P	-1.413920	0.490204	-0.111617
O	-2.534705	-0.621237	0.164495
O	-2.096555	1.776111	0.543077
C	3.243352	-1.315803	-0.429851
C	2.014437	-2.188450	-0.636779
C	3.567190	-0.535775	-1.696377
C	4.436954	-2.174857	-0.021994
C	1.552297	0.764582	0.591136
C	-2.393278	-1.974651	-0.303843
C	-3.156096	2.494469	-0.128166
C	-3.747790	-2.632197	-0.266535
C	-3.161751	3.914233	0.373373
H	1.145404	-1.609969	-0.952229
H	2.219365	-2.918982	-1.423687
H	1.748396	-2.735588	0.267768
H	2.736823	0.095569	-2.017025
H	3.772416	-1.230090	-2.515222
H	4.444829	0.097884	-1.566206
H	5.334508	-1.576245	0.145067
H	4.235421	-2.746252	0.885565
H	4.661205	-2.886882	-0.818798
H	1.649704	1.755456	1.031185
H	1.434948	0.886823	-0.486332
H	-1.990432	-1.974380	-1.319503
H	-1.683829	-2.499456	0.340283
H	-2.996037	2.468620	-1.208463
H	-4.102186	1.994844	0.087037
H	-4.447699	-2.144476	-0.945488
H	-3.647861	-3.672034	-0.578893
H	-4.171758	-2.625695	0.738047
H	-3.976549	4.457817	-0.105976
H	-3.318212	3.962930	1.451262
H	-2.230399	4.427044	0.131454

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	1.845698
S1	C11	1.792307
S2	C11	1.835852
S2	P4	2.078913
S3	P4	1.932348
P4	O5	1.602404
P4	O6	1.596299
O5	C12	1.439122
O6	C13	1.445418
C7	C9	1.522302
C7	C10	1.526108
C7	C8	1.521369
C8	H17	1.093113
C8	H16	1.090581
C8	H18	1.090111
C9	H20	1.093022
C9	H19	1.091293
C9	H21	1.090284
C10	H23	1.091225
C10	H22	1.091718
C10	H24	1.091863
C11	H26	1.090711
C11	H25	1.088560
C12	C14	1.506141
C12	H27	1.092635
C12	H28	1.092537
C13	H29	1.092396
C13	H30	1.091340
C13	C15	1.505757
C14	H33	1.090402
C14	H31	1.090285
C14	H32	1.090328
C15	H36	1.090374
C15	H35	1.090273
C15	H34	1.090484

Solvation input


CPCM Dielectric	-0.01508480Eh
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	-2042.20084333	Eh
Nuclear Repulsion	1678.94399104	Eh
Electronic Energy	-3721.14483437	Eh
One Electron Energy	-6153.06019383	Eh
Two Electron Energy	2431.91535946	Eh
Potential Energy	-4079.15878341	Eh
Kinetic Energy	2036.95794008	Eh
Virial Ratio	2.00257389
Dispersion correction	-0.016936245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99679	-3.60769	-0.61090
y	-8.16716	7.66000	-0.50716
z	-6.85700	6.48361	-0.37339
μ [Debye]			2.23016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20084333	Eh
Final Single Point Energy	-2042.21777957
CPCM Dielectric	-0.0150848	Eh
Nuclear Repulsion	1678.94399104	Eh
Dispersion correction	-0.016936245	Eh

Report data

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