Terbufos_CONF508_octanol

Title:	Terbufos_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391292
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_CONF508_octanol
S	1.637323	-1.530854	0.412145
S	-0.308528	0.350354	1.626328
S	-0.336487	1.498776	-1.572453
P	-1.383053	0.756436	-0.136201
O	-2.274335	-0.519071	-0.476043
O	-2.577241	1.639228	0.451890
C	3.220387	-1.396151	-0.523907
C	3.555410	-2.836179	-0.898096
C	3.029816	-0.561434	-1.782418
C	4.313728	-0.810243	0.359512
C	1.389030	0.148055	1.030808
C	-1.744197	-1.677278	-1.154212
C	-2.351014	2.992064	0.895405
C	-1.869191	-2.887151	-0.265731
C	-3.638344	3.761625	0.760419
H	3.710772	-3.459061	-0.016072
H	2.768775	-3.291439	-1.502721
H	4.475028	-2.856162	-1.486474
H	2.746518	0.467116	-1.558297
H	2.262363	-0.985964	-2.429220
H	3.964555	-0.525616	-2.347714
H	4.104638	0.223751	0.639518
H	4.445443	-1.389585	1.275031
H	5.265611	-0.811803	-0.178502
H	2.016029	0.353687	1.897914
H	1.590638	0.899466	0.268426
H	-2.328012	-1.793264	-2.067441
H	-0.703556	-1.513196	-1.440794
H	-2.014466	2.966713	1.933922
H	-1.561863	3.454870	0.296949
H	-2.905534	-3.075222	0.016318
H	-1.505372	-3.763706	-0.803033
H	-1.274065	-2.780022	0.640934
H	-3.483444	4.779551	1.119391
H	-3.962531	3.818270	-0.278777
H	-4.438129	3.317707	1.353455

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	1.844025
S1	C11	1.806413
S2	C11	1.810324
S2	P4	2.103810
S3	P4	1.925925
P4	O5	1.592732
P4	O6	1.597266
O5	C12	1.443053
O6	C13	1.441544
C7	C8	1.525103
C7	C10	1.522863
C7	C9	1.522143
C8	H18	1.091918
C8	H17	1.091617
C8	H16	1.090910
C9	H21	1.092968
C9	H19	1.090139
C9	H20	1.089753
C10	H24	1.093409
C10	H22	1.091451
C10	H23	1.091403
C11	H25	1.089626
C11	H26	1.089261
C12	H27	1.090083
C12	H28	1.091781
C12	C14	1.506258
C13	H29	1.091982
C13	H30	1.093206
C13	C15	1.505876
C14	H31	1.090380
C14	H33	1.089813
C14	H32	1.090599
C15	H35	1.090062
C15	H34	1.090426
C15	H36	1.090143

Solvation input


CPCM Dielectric	-0.01575901Eh
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	-2042.19903994	Eh
Nuclear Repulsion	1708.01222396	Eh
Electronic Energy	-3750.21126390	Eh
One Electron Energy	-6211.37972015	Eh
Two Electron Energy	2461.16845625	Eh
Potential Energy	-4079.16783781	Eh
Kinetic Energy	2036.96879787	Eh
Virial Ratio	2.00256766
Dispersion correction	-0.017779550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78254	-12.69437	1.08817
y	-6.67377	6.67184	-0.00193
z	-3.40450	3.79149	0.38699
μ [Debye]			2.93562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19903994	Eh
Final Single Point Energy	-2042.21681949
CPCM Dielectric	-0.01575901	Eh
Nuclear Repulsion	1708.01222396	Eh
Dispersion correction	-0.017779550	Eh

Report data

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