Terbufos_CONF45_gas

Title:	Terbufos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391646
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_CONF45_gas
S	2.164842	0.145594	-0.984583
S	0.221431	-1.876496	0.347683
S	-1.484255	0.126976	-1.793072
P	-1.135174	-0.318210	0.046332
O	-2.368022	-0.853682	0.917512
O	-0.609433	0.850012	0.996186
C	3.493115	0.083832	0.287837
C	2.929943	-0.092281	1.692476
C	4.504336	-1.008090	-0.035741
C	4.152466	1.457237	0.162449
C	1.413448	-1.486197	-0.982609
C	-3.309943	-1.781483	0.362727
C	-0.604257	2.225837	0.596366
C	-4.572428	-1.067264	-0.061425
C	-1.969186	2.859731	0.737100
H	2.467337	-1.067761	1.831622
H	3.735831	0.001935	2.425076
H	2.174757	0.659842	1.916396
H	4.908079	-0.892759	-1.041414
H	4.071815	-2.006234	0.045648
H	5.336068	-0.967244	0.671471
H	3.444600	2.260503	0.372131
H	4.969646	1.539774	0.881591
H	4.565445	1.619243	-0.833970
H	0.889560	-1.565505	-1.934683
H	2.161247	-2.278178	-0.946120
H	-2.871091	-2.321756	-0.480649
H	-3.512833	-2.508844	1.149277
H	0.120639	2.704317	1.254653
H	-0.234767	2.310493	-0.427331
H	-5.011993	-0.516974	0.770210
H	-4.372807	-0.371829	-0.875225
H	-5.307258	-1.794246	-0.408961
H	-1.902196	3.925362	0.514501
H	-2.681671	2.420188	0.039485
H	-2.357242	2.749928	1.749289

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	1.840428
S1	C11	1.796480
S2	C11	1.828364
S2	P4	2.087928
S3	P4	1.924436
P4	O5	1.601749
P4	O6	1.594794
O5	C12	1.433812
O6	C13	1.432752
C7	C8	1.523545
C7	C10	1.528629
C7	C9	1.523012
C8	H17	1.093177
C8	H18	1.089098
C8	H16	1.088544
C9	H20	1.090867
C9	H21	1.092518
C9	H19	1.089811
C10	H22	1.090998
C10	H24	1.090710
C10	H23	1.091678
C11	H26	1.089848
C11	H25	1.089584
C12	H28	1.090357
C12	H27	1.093512
C12	C14	1.511252
C13	C15	1.511509
C13	H30	1.091625
C13	H29	1.089844
C14	H32	1.088921
C14	H33	1.090532
C14	H31	1.089795
C15	H36	1.089574
C15	H34	1.090691
C15	H35	1.089725

Total SCF energy

	Value	Units
Total Energy	-2042.17995881	Eh
Nuclear Repulsion	1739.99211371	Eh
Electronic Energy	-3782.17207253	Eh
One Electron Energy	-6275.10760084	Eh
Two Electron Energy	2492.93552832	Eh
Potential Energy	-4079.19904718	Eh
Kinetic Energy	2037.01908836	Eh
Virial Ratio	2.00253354
Dispersion correction	-0.018308956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97648	-8.60456	0.37192
y	6.79164	-6.89177	-0.10013
z	6.70684	-6.10009	0.60675
μ [Debye]			1.82673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17995881	Eh
Final Single Point Energy	-2042.19826777
Nuclear Repulsion	1739.99211371	Eh
Dispersion correction	-0.018308956	Eh

Report data

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