Terbufos_CONF448_gas

Title:	Terbufos_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391647
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_CONF448_gas
S	3.015967	0.216717	-0.854015
S	0.369274	0.811862	0.384450
S	-2.120541	0.105625	-1.846857
P	-1.567839	0.167817	-0.003077
O	-1.608618	-1.230706	0.779621
O	-2.407656	1.135361	0.963220
C	3.727851	-0.996349	0.335970
C	3.616101	-2.411511	-0.218014
C	5.196739	-0.587391	0.426792
C	3.069284	-0.891970	1.704866
C	1.263332	-0.172914	-0.874906
C	-2.616260	-2.213110	0.509687
C	-3.083344	2.302086	0.477729
C	-3.996276	-1.785716	0.956239
C	-2.136671	3.435514	0.153526
H	4.098896	-2.496134	-1.190981
H	4.095635	-3.118598	0.463190
H	2.578639	-2.730372	-0.327703
H	5.307368	0.426256	0.813230
H	5.690905	-0.637379	-0.544607
H	5.724613	-1.262713	1.102828
H	3.134940	0.120415	2.102241
H	2.015746	-1.169992	1.681101
H	3.569674	-1.565560	2.405092
H	0.872704	0.086703	-1.858109
H	1.091352	-1.235949	-0.711569
H	-2.614319	-2.450473	-0.556980
H	-2.290101	-3.098068	1.055454
H	-3.681172	2.039278	-0.398161
H	-3.764326	2.581959	1.280905
H	-4.685153	-2.624216	0.850297
H	-3.999120	-1.474537	2.000091
H	-4.380199	-0.967707	0.347302
H	-2.713486	4.323748	-0.106151
H	-1.501163	3.682710	1.003367
H	-1.497880	3.194529	-0.695594

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	1.842382
S1	C11	1.795544
S2	C11	1.831693
S2	P4	2.077830
S3	P4	1.925843
P4	O6	1.604732
P4	O5	1.603167
O5	C12	1.432943
O6	C13	1.433005
C7	C9	1.527458
C7	C10	1.522656
C7	C8	1.523834
C8	H17	1.092686
C8	H16	1.089457
C8	H18	1.090886
C9	H19	1.090437
C9	H20	1.091016
C9	H21	1.091666
C10	H22	1.089560
C10	H24	1.092900
C10	H23	1.089864
C11	H25	1.089348
C11	H26	1.089174
C12	H27	1.092760
C12	C14	1.512124
C12	H28	1.089675
C13	H30	1.089567
C13	C15	1.511938
C13	H29	1.092543
C14	H32	1.089251
C14	H31	1.090347
C14	H33	1.089651
C15	H36	1.089556
C15	H34	1.090462
C15	H35	1.089590

Total SCF energy

	Value	Units
Total Energy	-2042.18125084	Eh
Nuclear Repulsion	1681.00317558	Eh
Electronic Energy	-3723.18442642	Eh
One Electron Energy	-6156.81445523	Eh
Two Electron Energy	2433.63002882	Eh
Potential Energy	-4079.18740405	Eh
Kinetic Energy	2037.00615321	Eh
Virial Ratio	2.00254054
Dispersion correction	-0.016893442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22254	-8.37402	-0.15148
y	-7.50279	6.93110	-0.57169
z	8.01134	-7.21370	0.79763
μ [Debye]			2.52394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18125084	Eh
Final Single Point Energy	-2042.19814428
Nuclear Repulsion	1681.00317558	Eh
Dispersion correction	-0.016893442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License