Terbufos_CONF158_octanol

Title:	Terbufos_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391515
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_CONF158_octanol
S	1.793351	-1.195737	0.612555
S	0.091496	1.026382	1.620134
S	-0.774615	0.957506	-1.690153
P	-1.261000	0.495713	0.117487
O	-1.536885	-1.043234	0.430331
O	-2.593235	1.171495	0.695500
C	3.251282	-1.374398	-0.501187
C	4.499839	-0.811755	0.162847
C	3.383453	-2.883108	-0.691149
C	2.998755	-0.703097	-1.844369
C	1.659906	0.596351	0.816334
C	-1.907098	-1.992864	-0.583798
C	-3.111101	2.427174	0.220902
C	-3.349391	-1.846859	-1.003097
C	-2.294327	3.613355	0.670651
H	5.372676	-0.986629	-0.471416
H	4.427871	0.265749	0.321471
H	4.687205	-1.283868	1.127999
H	2.503076	-3.307632	-1.177212
H	3.532273	-3.402506	0.257342
H	4.246556	-3.098665	-1.324267
H	2.919544	0.381369	-1.758931
H	3.832704	-0.908988	-2.520406
H	2.086030	-1.072404	-2.312001
H	2.432032	0.990905	1.477876
H	1.718461	1.119500	-0.137846
H	-1.235090	-1.895549	-1.438695
H	-1.728864	-2.966953	-0.130198
H	-3.189055	2.397479	-0.867938
H	-4.121297	2.478196	0.625037
H	-3.533458	-0.896062	-1.505010
H	-3.599279	-2.642815	-1.705726
H	-4.025184	-1.928097	-0.151423
H	-1.299969	3.619953	0.223855
H	-2.801668	4.526663	0.356958
H	-2.191018	3.644923	1.755370

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	1.843340
S1	C11	1.808567
S2	C11	1.814092
S2	P4	2.090168
S3	P4	1.928052
P4	O5	1.594472
P4	O6	1.601759
O5	C12	1.437815
O6	C13	1.438804
C7	C9	1.526355
C7	C8	1.521973
C7	C10	1.522679
C8	H16	1.093030
C8	H17	1.091492
C8	H18	1.090649
C9	H21	1.091902
C9	H19	1.091578
C9	H20	1.091585
C10	H23	1.093109
C10	H22	1.090706
C10	H24	1.090016
C11	H25	1.090637
C11	H26	1.089758
C12	H28	1.089206
C12	C14	1.509085
C12	H27	1.091748
C13	H30	1.089231
C13	H29	1.092031
C13	C15	1.508781
C14	H31	1.090785
C14	H32	1.090723
C14	H33	1.090250
C15	H36	1.090085
C15	H35	1.090839
C15	H34	1.090146

Solvation input


CPCM Dielectric	-0.01626493Eh
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	-2042.19797261	Eh
Nuclear Repulsion	1723.86261274	Eh
Electronic Energy	-3766.06058535	Eh
One Electron Energy	-6243.51645629	Eh
Two Electron Energy	2477.45587094	Eh
Potential Energy	-4079.16690056	Eh
Kinetic Energy	2036.96892795	Eh
Virial Ratio	2.00256707
Dispersion correction	-0.017798524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.30341	-9.94826	0.35515
y	-5.24803	5.36699	0.11896
z	-8.65654	8.25763	-0.39891
μ [Debye]			1.39084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19797261	Eh
Final Single Point Energy	-2042.21577113
CPCM Dielectric	-0.01626493	Eh
Nuclear Repulsion	1723.86261274	Eh
Dispersion correction	-0.017798524	Eh

Report data

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