Terbufos_CONF106_gas

Title:	Terbufos_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391879
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_CONF106_gas
S	1.931561	-0.493351	1.187860
S	0.232220	-0.428586	-1.409034
S	-2.700543	1.064246	-1.702928
P	-1.586332	0.043597	-0.523348
O	-2.115798	-1.393248	-0.049702
O	-1.247707	0.705372	0.898513
C	3.608601	-0.223907	0.477517
C	4.353273	-1.547039	0.347568
C	3.543908	0.496989	-0.863082
C	4.298723	0.662129	1.512839
C	1.066548	-1.402393	-0.096381
C	-3.516005	-1.662797	0.099710
C	-1.154047	2.125126	1.068847
C	-4.139658	-0.935933	1.270013
C	0.036941	2.745604	0.372588
H	4.422851	-2.059224	1.306642
H	3.871304	-2.223245	-0.360323
H	5.367066	-1.373118	-0.020999
H	2.976140	1.424271	-0.795168
H	3.086871	-0.113165	-1.642641
H	4.555182	0.740298	-1.198334
H	4.335684	0.185169	2.493304
H	5.325876	0.861014	1.201339
H	3.790597	1.621163	1.620240
H	1.750556	-2.064934	-0.626633
H	0.332232	-2.041790	0.389588
H	-4.031851	-1.410353	-0.829646
H	-3.575452	-2.741937	0.236413
H	-2.081717	2.587365	0.722466
H	-1.085997	2.267070	2.146718
H	-4.176793	0.139618	1.099926
H	-5.164881	-1.282666	1.403549
H	-3.595092	-1.123928	2.194313
H	0.964204	2.258696	0.670787
H	-0.053775	2.687468	-0.711706
H	0.095169	3.800681	0.643261

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	1.841100
S1	C11	1.795517
S2	P4	2.077144
S2	C11	1.835064
S3	P4	1.916924
P4	O5	1.602872
P4	O6	1.604463
O5	C12	1.433723
O6	C13	1.432999
C7	C8	1.523844
C7	C9	1.523510
C7	C10	1.527488
C8	H16	1.089494
C8	H17	1.091173
C8	H18	1.092642
C9	H20	1.090359
C9	H21	1.092826
C9	H19	1.089415
C10	H23	1.091618
C10	H22	1.090948
C10	H24	1.090630
C11	H26	1.088216
C11	H25	1.089952
C12	H28	1.089387
C12	C14	1.512245
C12	H27	1.092487
C13	H29	1.092802
C13	H30	1.089305
C13	C15	1.512687
C14	H31	1.089550
C14	H33	1.089139
C14	H32	1.090476
C15	H36	1.090799
C15	H35	1.089634
C15	H34	1.088953

Total SCF energy

	Value	Units
Total Energy	-2042.17888002	Eh
Nuclear Repulsion	1721.77078780	Eh
Electronic Energy	-3763.94966783	Eh
One Electron Energy	-6238.45781229	Eh
Two Electron Energy	2474.50814446	Eh
Potential Energy	-4079.18958822	Eh
Kinetic Energy	2037.01070819	Eh
Virial Ratio	2.00253714
Dispersion correction	-0.018715799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80052	-16.99826	0.80225
y	1.94265	-2.32480	-0.38215
z	10.12251	-9.28464	0.83787
μ [Debye]			3.10440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17888002	Eh
Final Single Point Energy	-2042.19759582
Nuclear Repulsion	1721.7707878	Eh
Dispersion correction	-0.018715799	Eh

Report data

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