Terbufos_CONF647_octanol

Title:	Terbufos_CONF647_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391211
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_CONF647_octanol
S	2.033558	-0.988732	-0.886305
S	0.241705	0.169773	1.351739
S	-1.276332	0.419738	-1.702734
P	-1.473028	0.442079	0.214111
O	-2.464816	-0.646336	0.833247
O	-2.028148	1.792641	0.871276
C	3.720434	-0.860419	-0.147986
C	4.606570	-0.512711	-1.341733
C	3.783671	0.247224	0.893028
C	4.153111	-2.191848	0.449512
C	0.972227	-1.296664	0.529051
C	-3.648432	-1.091935	0.136251
C	-1.645370	3.094302	0.383826
C	-3.408218	-2.431271	-0.511623
C	-2.751124	3.693915	-0.448254
H	5.646263	-0.432862	-1.017505
H	4.563094	-1.280798	-2.116411
H	4.325698	0.440734	-1.791992
H	3.182972	0.020727	1.775676
H	3.446351	1.201580	0.488165
H	4.814500	0.372656	1.234702
H	3.519798	-2.499815	1.283217
H	4.139404	-2.987427	-0.296016
H	5.171905	-2.112157	0.837820
H	0.166869	-1.961320	0.217439
H	1.513013	-1.824805	1.313812
H	-4.427448	-1.155906	0.895808
H	-3.965156	-0.350464	-0.599982
H	-1.448252	3.697999	1.269667
H	-0.715545	3.035575	-0.186673
H	-3.095134	-3.177006	0.219821
H	-4.334135	-2.781283	-0.969835
H	-2.649908	-2.366485	-1.291805
H	-2.466592	4.701411	-0.754751
H	-2.935419	3.107733	-1.348397
H	-3.680244	3.767488	0.117833

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	1.845841
S1	C11	1.795683
S2	C11	1.833280
S2	P4	2.075731
S3	P4	1.927040
P4	O6	1.601263
P4	O5	1.597379
O5	C12	1.444060
O6	C13	1.441682
C7	C9	1.521375
C7	C8	1.526817
C7	C10	1.522142
C8	H16	1.091999
C8	H18	1.091183
C8	H17	1.091776
C9	H19	1.091425
C9	H21	1.093198
C9	H20	1.090181
C10	H23	1.090388
C10	H22	1.091326
C10	H24	1.093195
C11	H25	1.089711
C11	H26	1.089602
C12	C14	1.507071
C12	H27	1.089901
C12	H28	1.091848
C13	H29	1.089963
C13	H30	1.092471
C13	C15	1.508173
C14	H31	1.090483
C14	H33	1.089915
C14	H32	1.090774
C15	H36	1.090473
C15	H34	1.090847
C15	H35	1.089877

Solvation input


CPCM Dielectric	-0.01870683Eh
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	-2042.19788688	Eh
Nuclear Repulsion	1686.35989095	Eh
Electronic Energy	-3728.55777783	Eh
One Electron Energy	-6168.46812642	Eh
Two Electron Energy	2439.91034859	Eh
Potential Energy	-4079.15372123	Eh
Kinetic Energy	2036.95583435	Eh
Virial Ratio	2.00257347
Dispersion correction	-0.016602091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66273	-11.41946	0.24327
y	-2.81849	2.67701	-0.14148
z	-0.33801	1.32515	0.98714
μ [Debye]			2.60909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19788688	Eh
Final Single Point Energy	-2042.21448897
CPCM Dielectric	-0.01870683	Eh
Nuclear Repulsion	1686.35989095	Eh
Dispersion correction	-0.016602091	Eh

Report data

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