Terbufos_CONF151_octanol

Title:	Terbufos_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391517
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_CONF151_octanol
S	2.148566	0.068471	-1.083339
S	0.098952	-1.694850	0.456116
S	-1.645478	0.052239	-1.885769
P	-1.296041	-0.222562	-0.009599
O	-2.528662	-0.704455	0.894268
O	-0.785861	1.035741	0.825363
C	3.426662	0.081468	0.247140
C	2.806619	0.382654	1.605908
C	4.201833	-1.226576	0.284017
C	4.349653	1.226935	-0.161171
C	1.283015	-1.492813	-0.923335
C	-3.419175	-1.747450	0.449111
C	-1.252370	2.380032	0.591018
C	-4.744070	-1.166038	0.026241
C	-0.110011	3.334616	0.823584
H	2.271549	1.332838	1.599723
H	2.110355	-0.392771	1.920430
H	3.593097	0.448073	2.362230
H	5.038411	-1.132988	0.980111
H	4.609755	-1.486003	-0.693431
H	3.593119	-2.060980	0.635306
H	4.832601	1.040597	-1.121563
H	3.813626	2.176160	-0.228631
H	5.133996	1.347864	0.589041
H	0.736406	-1.628715	-1.856421
H	1.970076	-2.333223	-0.831693
H	-2.968619	-2.318210	-0.366323
H	-3.537512	-2.424205	1.295481
H	-1.630393	2.473026	-0.429070
H	-2.078515	2.575167	1.276235
H	-5.218890	-0.618355	0.841302
H	-4.631684	-0.496394	-0.826700
H	-5.414571	-1.974796	-0.267774
H	-0.464616	4.356181	0.681867
H	0.281910	3.258134	1.838308
H	0.703067	3.161650	0.118347

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	1.844959
S1	C11	1.792313
S2	P4	2.080992
S2	C11	1.829128
S3	P4	1.928117
P4	O6	1.593980
P4	O5	1.602670
O5	C12	1.441880
O6	C13	1.442105
C7	C10	1.526671
C7	C8	1.523620
C7	C9	1.520930
C8	H18	1.093092
C8	H16	1.090499
C8	H17	1.088573
C9	H21	1.090948
C9	H19	1.092322
C9	H20	1.090462
C10	H24	1.092079
C10	H22	1.091015
C10	H23	1.092201
C11	H26	1.089376
C11	H25	1.089908
C12	H28	1.090112
C12	H27	1.092566
C12	C14	1.507384
C13	C15	1.506752
C13	H29	1.091847
C13	H30	1.090924
C14	H32	1.090212
C14	H33	1.090920
C14	H31	1.090750
C15	H36	1.090125
C15	H35	1.090466
C15	H34	1.090607

Solvation input


CPCM Dielectric	-0.01644517Eh
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	-2042.19901473	Eh
Nuclear Repulsion	1724.55280597	Eh
Electronic Energy	-3766.75182070	Eh
One Electron Energy	-6244.90200001	Eh
Two Electron Energy	2478.15017930	Eh
Potential Energy	-4079.17110893	Eh
Kinetic Energy	2036.97209420	Eh
Virial Ratio	2.00256602
Dispersion correction	-0.018076172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90581	-11.51359	0.39222
y	6.87724	-7.15926	-0.28201
z	7.83704	-6.78547	1.05157
μ [Debye]			2.94142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19901473	Eh
Final Single Point Energy	-2042.21709091
CPCM Dielectric	-0.01644517	Eh
Nuclear Repulsion	1724.55280597	Eh
Dispersion correction	-0.018076172	Eh

Report data

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