Terbufos_CONF54_octanol

Title:	Terbufos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391270
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_CONF54_octanol
S	2.122491	0.181130	-0.939764
S	-0.201291	-0.932253	0.768215
S	-1.829719	0.045953	-2.050729
P	-1.747312	0.167903	-0.128594
O	-3.022508	-0.310425	0.704043
O	-1.681767	1.638560	0.492523
C	3.569368	-0.147521	0.159308
C	4.322006	-1.378159	-0.328869
C	4.440476	1.096113	0.009162
C	3.144297	-0.315685	1.610093
C	0.993076	-1.170011	-0.592909
C	-3.902305	-1.356519	0.250341
C	-0.638168	2.562585	0.126393
C	-3.308214	-2.737387	0.383389
C	0.230139	2.870085	1.318672
H	5.200413	-1.550105	0.298649
H	3.712026	-2.281850	-0.278878
H	4.662664	-1.257712	-1.357622
H	3.933522	1.991809	0.371523
H	4.735154	1.267103	-1.027948
H	5.354813	0.971992	0.593236
H	4.032837	-0.421033	2.238048
H	2.579157	0.543601	1.970898
H	2.539529	-1.210175	1.764987
H	0.430200	-1.376864	-1.503176
H	1.535907	-2.081526	-0.341436
H	-4.787770	-1.256973	0.876638
H	-4.199446	-1.157510	-0.781484
H	-0.036387	2.166214	-0.695197
H	-1.138902	3.459597	-0.239529
H	-2.470919	-2.895589	-0.295976
H	-2.973697	-2.938039	1.401198
H	-4.077228	-3.470092	0.134248
H	0.975631	3.614209	1.034947
H	-0.351372	3.279040	2.145864
H	0.759239	1.982678	1.666330

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	1.846463
S1	C11	1.794845
S2	P4	2.098759
S2	C11	1.826390
S3	P4	1.927762
P4	O5	1.596310
P4	O6	1.597784
O5	C12	1.440209
O6	C13	1.441170
C7	C10	1.521099
C7	C9	1.525778
C7	C8	1.522909
C8	H17	1.091436
C8	H18	1.090361
C8	H16	1.093135
C9	H19	1.091137
C9	H20	1.091636
C9	H21	1.092044
C10	H23	1.089925
C10	H22	1.093128
C10	H24	1.090802
C11	H26	1.090304
C11	H25	1.090048
C12	H27	1.089131
C12	C14	1.509120
C12	H28	1.092044
C13	C15	1.506666
C13	H30	1.090534
C13	H29	1.092822
C14	H32	1.089999
C14	H31	1.089783
C14	H33	1.091013
C15	H36	1.090094
C15	H35	1.090709
C15	H34	1.090861

Solvation input


CPCM Dielectric	-0.01698109Eh
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	-2042.19734175	Eh
Nuclear Repulsion	1717.69496859	Eh
Electronic Energy	-3759.89231033	Eh
One Electron Energy	-6230.67917499	Eh
Two Electron Energy	2470.78686466	Eh
Potential Energy	-4079.15995757	Eh
Kinetic Energy	2036.96261582	Eh
Virial Ratio	2.00256987
Dispersion correction	-0.018547401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61412	-19.38228	1.23184
y	-2.19695	1.47201	-0.72494
z	8.51051	-7.46574	1.04477
μ [Debye]			4.50013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19734175	Eh
Final Single Point Energy	-2042.21588915
CPCM Dielectric	-0.01698109	Eh
Nuclear Repulsion	1717.69496859	Eh
Dispersion correction	-0.018547401	Eh

Report data

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