Terbufos_CONF354_octanol

Title:	Terbufos_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391368
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_CONF354_octanol
S	1.834630	-1.439636	-0.753961
S	0.661985	1.195951	0.384133
S	-1.384066	1.002337	-2.352991
P	-1.218775	0.816826	-0.442135
O	-1.694453	-0.637217	0.021528
O	-2.017738	1.876035	0.455423
C	3.228307	-1.754537	0.416870
C	4.547878	-1.321557	-0.206977
C	3.007800	-1.055629	1.750204
C	3.209559	-3.268558	0.607364
C	1.734522	0.351328	-0.833645
C	-1.382053	-1.272012	1.276092
C	-3.233953	2.508385	0.014023
C	-1.970111	-0.585858	2.484935
C	-4.414007	1.568421	0.011199
H	4.735953	-1.838765	-1.148222
H	4.579725	-0.247588	-0.399320
H	5.373851	-1.548319	0.472194
H	3.792556	-1.352620	2.451092
H	2.046011	-1.318569	2.192076
H	3.056114	0.030859	1.662791
H	2.281330	-3.607731	1.070193
H	3.334270	-3.801932	-0.337258
H	4.033408	-3.564360	1.260557
H	2.717741	0.807775	-0.716215
H	1.383172	0.619265	-1.831112
H	-1.789483	-2.277417	1.173559
H	-0.297777	-1.364984	1.365883
H	-3.389648	3.326233	0.716343
H	-3.075346	2.942924	-0.975075
H	-1.803574	-1.224721	3.353748
H	-1.500140	0.374654	2.696527
H	-3.045482	-0.435464	2.385156
H	-4.566476	1.110228	0.988807
H	-5.313764	2.134416	-0.235092
H	-4.309901	0.779044	-0.733968

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	1.847253
S1	C11	1.795529
S2	C11	1.829401
S2	P4	2.088950
S3	P4	1.926942
P4	O6	1.601835
P4	O5	1.598591
O5	C12	1.440309
O6	C13	1.440097
C7	C10	1.526073
C7	C8	1.522473
C7	C9	1.521471
C8	H17	1.091522
C8	H18	1.093127
C8	H16	1.090330
C9	H19	1.093293
C9	H21	1.091069
C9	H20	1.090608
C10	H24	1.092194
C10	H22	1.091264
C10	H23	1.091948
C11	H25	1.090345
C11	H26	1.090953
C12	H28	1.091953
C12	H27	1.089657
C12	C14	1.509278
C13	H29	1.089206
C13	H30	1.091923
C13	C15	1.508664
C14	H31	1.091200
C14	H33	1.090411
C14	H32	1.090058
C15	H35	1.091133
C15	H34	1.090369
C15	H36	1.090517

Solvation input


CPCM Dielectric	-0.01947898Eh
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	-2042.19742210	Eh
Nuclear Repulsion	1716.68478914	Eh
Electronic Energy	-3758.88221124	Eh
One Electron Energy	-6228.71898230	Eh
Two Electron Energy	2469.83677106	Eh
Potential Energy	-4079.14354230	Eh
Kinetic Energy	2036.94612020	Eh
Virial Ratio	2.00257803
Dispersion correction	-0.018579148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49931	-7.80287	0.69644
y	-10.60181	10.34885	-0.25296
z	15.68967	-13.50097	2.18871
μ [Debye]			5.87340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1974221	Eh
Final Single Point Energy	-2042.21600125
CPCM Dielectric	-0.01947898	Eh
Nuclear Repulsion	1716.68478914	Eh
Dispersion correction	-0.018579148	Eh

Report data

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