Terbufos_CONF287_octanol

Title:	Terbufos_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391417
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_CONF287_octanol
S	2.837286	-1.453220	0.756921
S	0.018301	-0.554882	1.268736
S	-0.970394	0.046861	-1.952317
P	-1.468907	-0.025240	-0.086849
O	-2.661083	-1.019986	0.280615
O	-2.000382	1.340957	0.562515
C	3.479579	-0.109795	-0.335649
C	3.476387	-0.565859	-1.787878
C	2.683299	1.176905	-0.175731
C	4.912696	0.092611	0.148293
C	1.119419	-1.632182	0.273720
C	-3.798679	-1.222664	-0.583548
C	-1.269258	2.574104	0.430840
C	-4.706279	-0.020024	-0.667182
C	-2.164974	3.703777	0.868445
H	2.466953	-0.742226	-2.162758
H	3.918521	0.208672	-2.419740
H	4.053968	-1.480557	-1.923243
H	3.158224	1.969411	-0.760137
H	2.643478	1.504140	0.863261
H	1.661385	1.076191	-0.542162
H	5.395822	0.860902	-0.458847
H	4.948528	0.421619	1.188143
H	5.506575	-0.818822	0.057548
H	0.972575	-1.415698	-0.784984
H	0.833273	-2.668010	0.447299
H	-3.448490	-1.518810	-1.574580
H	-4.322697	-2.071414	-0.146731
H	-0.370577	2.525407	1.050525
H	-0.957708	2.707764	-0.607661
H	-5.600783	-0.297222	-1.226702
H	-5.022794	0.316780	0.320069
H	-4.241475	0.815510	-1.190952
H	-2.485602	3.588325	1.904065
H	-1.615750	4.642656	0.792599
H	-3.048661	3.781680	0.234526

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	1.846900
S1	C11	1.793482
S2	C11	1.833874
S2	P4	2.080846
S3	P4	1.932274
P4	O5	1.595567
P4	O6	1.603320
O5	C12	1.442907
O6	C13	1.439629
C7	C9	1.521589
C7	C10	1.526104
C7	C8	1.522161
C8	H18	1.090227
C8	H16	1.091145
C8	H17	1.092991
C9	H20	1.090033
C9	H19	1.093229
C9	H21	1.090286
C10	H23	1.091246
C10	H22	1.091925
C10	H24	1.091621
C11	H26	1.088554
C11	H25	1.090542
C12	H28	1.088935
C12	H27	1.092007
C12	C14	1.508998
C13	H30	1.092434
C13	C15	1.506641
C13	H29	1.092707
C14	H33	1.090181
C14	H31	1.090889
C14	H32	1.090084
C15	H35	1.090364
C15	H34	1.090248
C15	H36	1.090332

Solvation input


CPCM Dielectric	-0.01491626Eh
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	-2042.19981239	Eh
Nuclear Repulsion	1694.83953555	Eh
Electronic Energy	-3737.03934793	Eh
One Electron Energy	-6184.86223178	Eh
Two Electron Energy	2447.82288385	Eh
Potential Energy	-4079.16156596	Eh
Kinetic Energy	2036.96175357	Eh
Virial Ratio	2.00257151
Dispersion correction	-0.017848866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03048	-6.34494	-0.31445
y	12.46677	-11.64899	0.81778
z	-5.39558	5.11624	-0.27935
μ [Debye]			2.33746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19981239	Eh
Final Single Point Energy	-2042.21766125
CPCM Dielectric	-0.01491626	Eh
Nuclear Repulsion	1694.83953555	Eh
Dispersion correction	-0.017848866	Eh

Report data

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