Terbufos_CONF385_octanol

Title:	Terbufos_CONF385_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391350
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_CONF385_octanol
S	2.018490	-0.385162	1.192490
S	0.377532	0.064544	-1.403390
S	-2.897521	-0.120628	-1.743372
P	-1.478780	0.493798	-0.593322
O	-1.508815	-0.044664	0.913695
O	-1.366712	2.069973	-0.346761
C	3.460199	-1.316125	0.512623
C	4.648627	-0.385903	0.316166
C	3.771446	-2.344877	1.596244
C	3.107578	-2.018743	-0.789977
C	1.545451	0.717741	-0.141152
C	-2.070009	-1.314667	1.290457
C	-2.458333	2.795178	0.262459
C	-1.249883	-2.492923	0.825251
C	-2.503992	4.177459	-0.334146
H	4.932300	0.105266	1.247392
H	5.510857	-0.955337	-0.040388
H	4.449174	0.388133	-0.426853
H	2.938898	-3.032632	1.753476
H	4.008364	-1.873137	2.551830
H	4.639618	-2.937206	1.299712
H	2.914918	-1.314603	-1.600683
H	3.947950	-2.642194	-1.106112
H	2.234216	-2.662053	-0.682817
H	1.120836	1.618003	0.300191
H	2.420008	1.041833	-0.705609
H	-2.115062	-1.281361	2.378417
H	-3.093454	-1.379294	0.915160
H	-3.403346	2.274324	0.088959
H	-2.286201	2.832815	1.339229
H	-1.259033	-2.595342	-0.260253
H	-0.215110	-2.417231	1.157972
H	-1.679101	-3.403859	1.245012
H	-3.306050	4.746260	0.137644
H	-1.571263	4.717942	-0.169204
H	-2.703076	4.142183	-1.405514

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	1.794091
S1	C7	1.845924
S2	C11	1.839550
S2	P4	2.070353
S3	P4	1.926904
P4	O6	1.599275
P4	O5	1.600607
O5	C12	1.438679
O6	C13	1.445236
C7	C10	1.521440
C7	C9	1.526250
C7	C8	1.521930
C8	H16	1.090367
C8	H18	1.091325
C8	H17	1.093081
C9	H21	1.092020
C9	H20	1.091702
C9	H19	1.091268
C10	H22	1.090952
C10	H24	1.089996
C10	H23	1.093095
C11	H25	1.088831
C11	H26	1.090182
C12	H28	1.092000
C12	H27	1.089402
C12	C14	1.509076
C13	H29	1.092905
C13	H30	1.091091
C13	C15	1.506228
C14	H31	1.090363
C14	H33	1.090977
C14	H32	1.089581
C15	H35	1.090555
C15	H36	1.090279
C15	H34	1.090604

Solvation input


CPCM Dielectric	-0.01798150Eh
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	-2042.20028258	Eh
Nuclear Repulsion	1699.99028198	Eh
Electronic Energy	-3742.19056456	Eh
One Electron Energy	-6195.25394487	Eh
Two Electron Energy	2453.06338031	Eh
Potential Energy	-4079.14845975	Eh
Kinetic Energy	2036.94817717	Eh
Virial Ratio	2.00257842
Dispersion correction	-0.017908021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.12287	-15.75503	1.36784
y	-4.91337	5.13503	0.22165
z	9.50730	-8.09959	1.40771
μ [Debye]			5.02080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20028258	Eh
Final Single Point Energy	-2042.2181906
CPCM Dielectric	-0.0179815	Eh
Nuclear Repulsion	1699.99028198	Eh
Dispersion correction	-0.017908021	Eh

Report data

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