Terbufos_CONF514_octanol

Title:	Terbufos_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391287
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_CONF514_octanol
S	2.086143	0.162923	0.808290
S	-0.287240	-1.561197	1.225180
S	-1.006247	-0.195044	-1.835822
P	-1.374888	-0.203817	0.057408
O	-2.801627	-0.736522	0.541858
O	-1.285631	1.222235	0.778035
C	3.592493	0.182312	-0.256244
C	3.222866	0.067461	-1.728175
C	4.223442	1.544529	0.018165
C	4.543043	-0.933909	0.153346
C	1.336871	-1.437652	0.432493
C	-4.020741	-0.168918	0.011419
C	-0.711650	2.406326	0.196401
C	-4.627783	-1.079197	-1.025650
C	-1.793828	3.317326	-0.325501
H	4.124888	0.154799	-2.339380
H	2.766661	-0.893493	-1.969761
H	2.533492	0.855464	-2.032326
H	5.134464	1.650809	-0.574536
H	4.496818	1.663883	1.068015
H	3.555048	2.363064	-0.255257
H	4.826690	-0.853573	1.203345
H	4.107920	-1.922138	-0.005072
H	5.456461	-0.884663	-0.445205
H	1.220835	-1.594708	-0.639682
H	1.914091	-2.266318	0.845128
H	-4.684902	-0.048541	0.866812
H	-3.840337	0.826551	-0.402064
H	-0.146006	2.884101	0.995781
H	-0.008027	2.137695	-0.592248
H	-3.991047	-1.165591	-1.905711
H	-4.808289	-2.077211	-0.625417
H	-5.587333	-0.669079	-1.343660
H	-1.341286	4.242412	-0.685773
H	-2.332609	2.864267	-1.158566
H	-2.510383	3.579538	0.453708

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	1.844641
S1	C11	1.806785
S2	P4	2.095030
S2	C11	1.811450
S3	P4	1.928806
P4	O5	1.598140
P4	O6	1.600279
O5	C12	1.445607
O6	C13	1.438688
C7	C8	1.521971
C7	C9	1.526117
C7	C10	1.522254
C8	H16	1.093089
C8	H18	1.090272
C8	H17	1.090834
C9	H21	1.091563
C9	H20	1.091405
C9	H19	1.092040
C10	H22	1.090600
C10	H23	1.091341
C10	H24	1.093170
C11	H26	1.090934
C11	H25	1.089812
C12	H27	1.089632
C12	C14	1.507521
C12	H28	1.092919
C13	H30	1.090511
C13	H29	1.089601
C13	C15	1.507784
C14	H32	1.090321
C14	H31	1.089681
C14	H33	1.090900
C15	H34	1.091043
C15	H35	1.090663
C15	H36	1.090584

Solvation input


CPCM Dielectric	-0.01682223Eh
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	-2042.19837963	Eh
Nuclear Repulsion	1713.40387921	Eh
Electronic Energy	-3755.60225884	Eh
One Electron Energy	-6222.38624359	Eh
Two Electron Energy	2466.78398475	Eh
Potential Energy	-4079.14594452	Eh
Kinetic Energy	2036.94756489	Eh
Virial Ratio	2.00257779
Dispersion correction	-0.017930527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51197	-11.02870	0.48327
y	9.88336	-9.14409	0.73927
z	-8.29387	8.00178	-0.29208
μ [Debye]			2.36453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19837963	Eh
Final Single Point Energy	-2042.21631016
CPCM Dielectric	-0.01682223	Eh
Nuclear Repulsion	1713.40387921	Eh
Dispersion correction	-0.017930527	Eh

Report data

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