Terbufos_CONF266_octanol

Title:	Terbufos_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391435
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_CONF266_octanol
S	2.244218	0.006776	-0.855401
S	-0.108357	-0.825694	0.942396
S	-1.120045	0.579194	-2.000278
P	-1.593631	0.132007	-0.191226
O	-2.875756	-0.822172	-0.130948
O	-2.042430	1.327227	0.775882
C	3.697401	-0.248810	0.253111
C	4.419642	-1.538625	-0.114006
C	4.594579	0.953162	-0.032308
C	3.288122	-0.253977	1.719869
C	1.098283	-1.285105	-0.355410
C	-3.510152	-1.207219	1.106053
C	-1.504125	2.658853	0.663360
C	-4.393301	-2.396437	0.830884
C	-0.069528	2.769337	1.119661
H	4.751917	-1.526914	-1.152906
H	5.300301	-1.669856	0.520274
H	3.790009	-2.419468	0.026957
H	4.112567	1.892963	0.242363
H	4.877051	1.010961	-1.085626
H	5.515556	0.869450	0.549096
H	2.747269	0.652581	1.993181
H	2.663683	-1.112641	1.973667
H	4.180277	-0.315606	2.348908
H	0.559835	-1.624713	-1.238155
H	1.631614	-2.148520	0.042475
H	-2.756176	-1.460184	1.857518
H	-4.095035	-0.366538	1.483030
H	-1.610567	2.999789	-0.369054
H	-2.155194	3.272876	1.284701
H	-5.153483	-2.166901	0.083240
H	-3.815201	-3.255874	0.490930
H	-4.906902	-2.679784	1.750417
H	0.220867	3.820789	1.088632
H	0.059083	2.417592	2.143758
H	0.614677	2.217617	0.474044

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	1.845498
S1	C11	1.797808
S2	P4	2.099602
S2	C11	1.830666
S3	P4	1.922740
P4	O6	1.601646
P4	O5	1.599355
O5	C12	1.442529
O6	C13	1.440716
C7	C10	1.522798
C7	C9	1.526804
C7	C8	1.523164
C8	H16	1.090806
C8	H18	1.091876
C8	H17	1.093203
C9	H20	1.092067
C9	H19	1.091332
C9	H21	1.092354
C10	H22	1.090444
C10	H24	1.093357
C10	H23	1.091623
C11	H25	1.088347
C11	H26	1.090064
C12	H27	1.094153
C12	H28	1.091304
C12	C14	1.506622
C13	H29	1.092450
C13	C15	1.509465
C13	H30	1.089486
C14	H32	1.090138
C14	H31	1.090658
C14	H33	1.090694
C15	H34	1.091258
C15	H35	1.090431
C15	H36	1.090575

Solvation input


CPCM Dielectric	-0.01861896Eh
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	-2042.19685930	Eh
Nuclear Repulsion	1705.36580850	Eh
Electronic Energy	-3747.56266779	Eh
One Electron Energy	-6206.29251668	Eh
Two Electron Energy	2458.72984889	Eh
Potential Energy	-4079.13125508	Eh
Kinetic Energy	2036.93439579	Eh
Virial Ratio	2.00258352
Dispersion correction	-0.017304468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00492	-15.40006	0.60486
y	-1.35605	0.94527	-0.41079
z	12.54408	-10.35114	2.19294
μ [Debye]			5.87567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1968593	Eh
Final Single Point Energy	-2042.21416377
CPCM Dielectric	-0.01861896	Eh
Nuclear Repulsion	1705.3658085	Eh
Dispersion correction	-0.017304468	Eh

Report data

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