Terbufos_CONF111_octanol

Title:	Terbufos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391540
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_CONF111_octanol
S	1.939402	-1.207840	-1.063190
S	0.927835	1.478623	0.155207
S	-1.570541	0.432865	-1.923325
P	-1.062563	0.883777	-0.118829
O	-1.385653	-0.220110	0.995741
O	-1.719924	2.173981	0.552865
C	3.096750	-1.517051	0.346024
C	2.325484	-1.577102	1.659293
C	3.700596	-2.884645	0.035538
C	4.192940	-0.466387	0.410458
C	1.776028	0.574040	-1.181309
C	-1.368208	-1.637599	0.741929
C	-3.062828	2.611546	0.264569
C	-2.764885	-2.163558	0.531636
C	-4.117745	1.732704	0.889217
H	3.011685	-1.789094	2.483670
H	1.821072	-0.636886	1.878796
H	1.575453	-2.368475	1.641731
H	4.298273	-2.866438	-0.876572
H	2.934155	-3.654301	-0.076747
H	4.350859	-3.192580	0.857283
H	4.713655	-0.357100	-0.542071
H	3.815217	0.511631	0.711700
H	4.931031	-0.764995	1.158554
H	2.748092	1.060052	-1.264361
H	1.246644	0.762938	-2.115974
H	-0.728697	-1.865967	-0.111008
H	-0.912302	-2.087266	1.623170
H	-3.112962	3.621566	0.668648
H	-3.195949	2.678243	-0.817513
H	-3.411487	-1.938380	1.379351
H	-3.214934	-1.756190	-0.372857
H	-2.723635	-3.248457	0.424678
H	-4.161194	0.745583	0.429235
H	-3.959261	1.613927	1.961050
H	-5.092195	2.201873	0.746764

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	1.793248
S1	C7	1.849581
S2	C11	1.823178
S2	P4	2.095381
S3	P4	1.928100
P4	O6	1.596221
P4	O5	1.601630
O5	C12	1.440139
O6	C13	1.441516
C7	C9	1.526874
C7	C8	1.524183
C7	C10	1.519763
C8	H16	1.093348
C8	H18	1.090471
C8	H17	1.089321
C9	H21	1.092214
C9	H19	1.090639
C9	H20	1.091975
C10	H23	1.090844
C10	H24	1.092517
C10	H22	1.091054
C11	H25	1.089960
C11	H26	1.090655
C12	C14	1.507170
C12	H28	1.089328
C12	H27	1.090242
C13	H29	1.089006
C13	H30	1.092278
C13	C15	1.508442
C14	H31	1.089688
C14	H32	1.089312
C14	H33	1.090939
C15	H34	1.089899
C15	H35	1.089978
C15	H36	1.090855

Solvation input


CPCM Dielectric	-0.01531168Eh
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	-2042.19610192	Eh
Nuclear Repulsion	1728.57949828	Eh
Electronic Energy	-3770.77560020	Eh
One Electron Energy	-6252.65980661	Eh
Two Electron Energy	2481.88420640	Eh
Potential Energy	-4079.17220804	Eh
Kinetic Energy	2036.97610612	Eh
Virial Ratio	2.00256262
Dispersion correction	-0.018969307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88811	-4.49824	0.38987
y	-13.53182	13.12947	-0.40234
z	10.39476	-9.32196	1.07280
μ [Debye]			3.07628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19610192	Eh
Final Single Point Energy	-2042.21507123
CPCM Dielectric	-0.01531168	Eh
Nuclear Repulsion	1728.57949828	Eh
Dispersion correction	-0.018969307	Eh

Report data

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