Terbufos_CONF526_octanol

Title:	Terbufos_CONF526_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391279
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_CONF526_octanol
S	1.993640	-0.251023	0.816069
S	-0.413063	-1.869172	0.168564
S	-0.753896	0.684616	-2.081581
P	-1.333248	-0.071038	-0.410804
O	-2.864811	-0.525306	-0.451020
O	-1.223925	0.861725	0.883767
C	3.610304	0.142475	0.020862
C	4.480170	-1.104256	-0.060551
C	3.404898	0.754530	-1.358145
C	4.240988	1.168114	0.957863
C	1.302949	-1.505707	-0.286001
C	-3.592305	-0.999007	0.703616
C	-0.786825	2.232440	0.859764
C	-5.017042	-1.253005	0.286601
C	-1.933974	3.174870	0.594448
H	4.049104	-1.864946	-0.712663
H	5.459914	-0.849742	-0.471532
H	4.635927	-1.550238	0.921673
H	2.953058	0.053001	-2.061680
H	4.371224	1.049666	-1.776182
H	2.772697	1.642484	-1.313513
H	4.400071	0.763481	1.959362
H	5.213922	1.471236	0.565460
H	3.627260	2.066752	1.046836
H	1.332262	-1.194268	-1.329719
H	1.823058	-2.459654	-0.193231
H	-3.135966	-1.919822	1.076663
H	-3.549908	-0.252967	1.498834
H	-0.352475	2.408729	1.843390
H	0.006205	2.354933	0.120464
H	-5.077912	-2.006660	-0.498667
H	-5.578232	-1.620603	1.146161
H	-5.501665	-0.341366	-0.063176
H	-2.345750	3.038174	-0.405824
H	-2.736407	3.046873	1.321971
H	-1.578323	4.203549	0.669590

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	1.807165
S1	C7	1.844125
S2	P4	2.101355
S2	C11	1.812025
S3	P4	1.923059
P4	O6	1.599347
P4	O5	1.598018
O5	C12	1.444585
O6	C13	1.438920
C7	C9	1.522650
C7	C10	1.525670
C7	C8	1.522377
C8	H18	1.089919
C8	H16	1.090742
C8	H17	1.092511
C9	H19	1.091450
C9	H21	1.090932
C9	H20	1.093456
C10	H23	1.092000
C10	H22	1.091804
C10	H24	1.091846
C11	H26	1.090474
C11	H25	1.089587
C12	C14	1.506085
C12	H28	1.091213
C12	H27	1.093302
C13	H30	1.091085
C13	H29	1.089614
C13	C15	1.508150
C14	H32	1.090370
C14	H33	1.090087
C14	H31	1.090113
C15	H36	1.091015
C15	H34	1.090316
C15	H35	1.090675

Solvation input


CPCM Dielectric	-0.01801460Eh
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	-2042.19791850	Eh
Nuclear Repulsion	1709.24847544	Eh
Electronic Energy	-3751.44639394	Eh
One Electron Energy	-6214.04786890	Eh
Two Electron Energy	2462.60147496	Eh
Potential Energy	-4079.14030651	Eh
Kinetic Energy	2036.94238801	Eh
Virial Ratio	2.00258011
Dispersion correction	-0.017342328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27744	-10.69578	0.58167
y	7.87175	-7.80093	0.07081
z	4.64513	-3.51933	1.12580
μ [Debye]			3.22596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1979185	Eh
Final Single Point Energy	-2042.21526083
CPCM Dielectric	-0.0180146	Eh
Nuclear Repulsion	1709.24847544	Eh
Dispersion correction	-0.017342328	Eh

Report data

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