Terbufos_CONF97_octanol

Title:	Terbufos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391184
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_CONF97_octanol
S	2.249640	0.059697	-0.987962
S	0.090530	-0.868887	1.019769
S	-1.529816	0.183646	-1.807869
P	-1.594025	-0.038518	0.106870
O	-2.705887	-1.022922	0.695593
O	-1.918427	1.289946	0.946360
C	3.757848	-0.097561	0.061839
C	4.511294	-1.375114	-0.283091
C	4.594986	1.122057	-0.313009
C	3.417107	-0.059888	1.544459
C	1.176412	-1.252453	-0.403717
C	-4.107913	-0.794105	0.424771
C	-1.526608	2.607611	0.523398
C	-4.657279	-1.913067	-0.421030
C	-0.062962	2.886290	0.759868
H	3.920642	-2.270590	-0.081700
H	4.807313	-1.395335	-1.332434
H	5.417513	-1.447279	0.323915
H	5.537627	1.101342	0.237615
H	4.085961	2.054716	-0.064890
H	4.838034	1.139246	-1.377042
H	2.840177	0.826148	1.809098
H	2.856828	-0.939785	1.863635
H	4.341476	-0.045474	2.127523
H	0.553779	-1.568266	-1.239207
H	1.754534	-2.122784	-0.093222
H	-4.602596	-0.750431	1.394877
H	-4.262215	0.169515	-0.065558
H	-1.784446	2.742343	-0.529407
H	-2.150389	3.283241	1.107837
H	-5.731395	-1.772298	-0.549988
H	-4.197868	-1.927282	-1.409694
H	-4.502737	-2.883763	0.050868
H	0.138921	3.930413	0.516225
H	0.215648	2.726593	1.801886
H	0.580217	2.269278	0.131136

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	C11	1.793014
S1	C7	1.844317
S2	P4	2.088210
S2	C11	1.831004
S3	P4	1.928654
P4	O5	1.597461
P4	O6	1.604617
O5	C12	1.446160
O6	C13	1.438284
C7	C10	1.521738
C7	C8	1.522760
C7	C9	1.526034
C8	H16	1.091469
C8	H17	1.090485
C8	H18	1.093113
C9	H21	1.091574
C9	H20	1.091111
C9	H19	1.091874
C10	H24	1.092991
C10	H22	1.089927
C10	H23	1.090873
C11	H25	1.088785
C11	H26	1.090004
C12	H28	1.092152
C12	H27	1.089828
C12	C14	1.506406
C13	C15	1.508589
C13	H29	1.092260
C13	H30	1.089563
C14	H33	1.090331
C14	H31	1.090950
C14	H32	1.090283
C15	H35	1.090380
C15	H34	1.091014
C15	H36	1.090728

Solvation input


CPCM Dielectric	-0.01695181Eh
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	-2042.19794536	Eh
Nuclear Repulsion	1699.77081258	Eh
Electronic Energy	-3741.96875794	Eh
One Electron Energy	-6195.20027151	Eh
Two Electron Energy	2453.23151358	Eh
Potential Energy	-4079.15695516	Eh
Kinetic Energy	2036.95900980	Eh
Virial Ratio	2.00257194
Dispersion correction	-0.017568008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90714	-14.51398	0.39316
y	3.00486	-2.82724	0.17762
z	4.31334	-3.28355	1.02980
μ [Debye]			2.83796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19794536	Eh
Final Single Point Energy	-2042.21551337
CPCM Dielectric	-0.01695181	Eh
Nuclear Repulsion	1699.77081258	Eh
Dispersion correction	-0.017568008	Eh

Report data

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