Terbufos_CONF239_octanol

Title:	Terbufos_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391459
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_CONF239_octanol
S	2.094210	0.072305	-0.947925
S	0.065081	-1.673674	0.606224
S	-1.575575	-0.009907	-1.885233
P	-1.290678	-0.206920	0.013648
O	-2.491026	-0.761407	0.912121
O	-0.875005	1.137479	0.779568
C	3.502318	0.078517	0.242613
C	4.112273	1.467014	0.066768
C	3.026190	-0.103960	1.675826
C	4.519564	-0.990746	-0.131148
C	1.299859	-1.523132	-0.730733
C	-3.754799	-0.071923	1.008322
C	-0.564383	2.384473	0.134520
C	-4.785904	-0.699539	0.103956
C	-1.778931	3.275540	0.066448
H	4.446946	1.639847	-0.957858
H	3.405953	2.255616	0.332212
H	4.982178	1.568727	0.718796
H	2.266012	0.629275	1.946433
H	3.872085	0.020326	2.357152
H	2.613270	-1.097435	1.850455
H	4.111721	-1.999260	-0.044718
H	4.884418	-0.859436	-1.150211
H	5.378299	-0.936724	0.542970
H	0.811864	-1.765517	-1.674289
H	2.028163	-2.310991	-0.535500
H	-4.051313	-0.153710	2.053882
H	-3.638097	0.991839	0.787010
H	0.223298	2.835425	0.738135
H	-0.156083	2.203262	-0.859965
H	-5.748885	-0.215403	0.272406
H	-4.527107	-0.577163	-0.947299
H	-4.907063	-1.763112	0.312596
H	-2.555254	2.845220	-0.567345
H	-2.198300	3.465039	1.055152
H	-1.495267	4.237003	-0.364308

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	1.843960
S1	C11	1.795435
S2	P4	2.083410
S2	C11	1.826142
S3	P4	1.930215
P4	O5	1.598607
P4	O6	1.602132
O5	C12	1.442832
O6	C13	1.437904
C7	C9	1.521215
C7	C8	1.526725
C7	C10	1.522436
C8	H17	1.091440
C8	H16	1.091666
C8	H18	1.091889
C9	H20	1.093248
C9	H19	1.090290
C9	H21	1.089950
C10	H22	1.091287
C10	H24	1.093060
C10	H23	1.090344
C11	H26	1.090534
C11	H25	1.089581
C12	H27	1.089865
C12	C14	1.508296
C12	H28	1.092789
C13	H29	1.090023
C13	H30	1.090205
C13	C15	1.507900
C14	H33	1.090595
C14	H32	1.089536
C14	H31	1.090915
C15	H36	1.091067
C15	H34	1.090663
C15	H35	1.090558

Solvation input


CPCM Dielectric	-0.01736120Eh
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	-2042.19756978	Eh
Nuclear Repulsion	1726.63714249	Eh
Electronic Energy	-3768.83471227	Eh
One Electron Energy	-6248.89858018	Eh
Two Electron Energy	2480.06386791	Eh
Potential Energy	-4079.16383887	Eh
Kinetic Energy	2036.96626909	Eh
Virial Ratio	2.00256818
Dispersion correction	-0.018276786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12132	-9.47534	0.64598
y	10.25128	-9.50925	0.74204
z	6.14786	-5.01906	1.12880
μ [Debye]			3.80600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19756978	Eh
Final Single Point Energy	-2042.21584656
CPCM Dielectric	-0.0173612	Eh
Nuclear Repulsion	1726.63714249	Eh
Dispersion correction	-0.018276786	Eh

Report data

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