Terbufos_CONF617_octanol

Title:	Terbufos_CONF617_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391226
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_CONF617_octanol
S	2.767912	-1.561111	-0.490295
S	0.211736	-0.296532	-1.385801
S	-2.847013	0.991610	-1.674999
P	-1.601854	0.145135	-0.472660
O	-2.004004	-1.280272	0.128529
O	-1.244462	0.973048	0.857764
C	3.566066	-0.313655	0.613268
C	5.037472	-0.349175	0.212528
C	2.985762	1.072507	0.381833
C	3.411729	-0.730574	2.069990
C	1.015396	-1.380299	-0.133949
C	-3.342726	-1.590597	0.566851
C	-1.403599	2.399612	0.957154
C	-3.726353	-0.905970	1.856230
C	-0.402709	3.176738	0.136433
H	5.600117	0.346705	0.838450
H	5.475064	-1.339838	0.350777
H	5.184240	-0.052889	-0.827141
H	3.519444	1.800893	0.997738
H	1.933313	1.123300	0.660624
H	3.076083	1.381612	-0.659648
H	2.366420	-0.769580	2.381222
H	3.855132	-1.709229	2.256015
H	3.911047	-0.006007	2.718413
H	0.561481	-2.367354	-0.191123
H	0.857556	-0.988723	0.870094
H	-4.046497	-1.345515	-0.231600
H	-3.343332	-2.672425	0.691536
H	-2.423524	2.669118	0.676314
H	-1.282515	2.616293	2.017894
H	-4.684326	-1.308314	2.188953
H	-2.997217	-1.090907	2.645202
H	-3.850306	0.170424	1.736946
H	0.624605	2.930406	0.403599
H	-0.533647	3.013233	-0.933350
H	-0.548503	4.241270	0.325031

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	1.846902
S1	C11	1.797495
S2	P4	2.077981
S2	C11	1.840531
S3	P4	1.926800
P4	O5	1.598417
P4	O6	1.607233
O5	C12	1.442430
O6	C13	1.438849
C7	C9	1.520447
C7	C8	1.525415
C7	C10	1.523050
C8	H17	1.091793
C8	H18	1.090980
C8	H16	1.092061
C9	H20	1.089933
C9	H21	1.090131
C9	H19	1.093024
C10	H23	1.090402
C10	H22	1.091356
C10	H24	1.093055
C11	H25	1.087927
C11	H26	1.089196
C12	H28	1.088990
C12	C14	1.509431
C12	H27	1.092192
C13	H29	1.091674
C13	H30	1.089395
C13	C15	1.509731
C14	H33	1.090054
C14	H31	1.091008
C14	H32	1.090100
C15	H35	1.090098
C15	H36	1.090896
C15	H34	1.089693

Solvation input


CPCM Dielectric	-0.01808854Eh
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	-2042.19882805	Eh
Nuclear Repulsion	1697.27261512	Eh
Electronic Energy	-3739.47144316	Eh
One Electron Energy	-6189.41662572	Eh
Two Electron Energy	2449.94518256	Eh
Potential Energy	-4079.14248755	Eh
Kinetic Energy	2036.94365951	Eh
Virial Ratio	2.00257993
Dispersion correction	-0.018301769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69779	-13.22366	0.47413
y	6.44324	-6.17586	0.26739
z	19.17324	-16.61933	2.55390
μ [Debye]			6.63732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19882805	Eh
Final Single Point Energy	-2042.21712982
CPCM Dielectric	-0.01808854	Eh
Nuclear Repulsion	1697.27261512	Eh
Dispersion correction	-0.018301769	Eh

Report data

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