Terbufos_CONF114_gas

Title:	Terbufos_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391873
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_CONF114_gas
S	3.149563	0.397301	0.435028
S	0.213560	0.802446	0.929332
S	-1.026168	-0.730148	-1.845366
P	-1.412114	0.373094	-0.323692
O	-2.436189	-0.194107	0.777872
O	-2.096405	1.750604	-0.737830
C	3.227843	-1.392678	0.001054
C	3.359818	-1.568018	-1.506828
C	4.498867	-1.870342	0.700626
C	2.020628	-2.157291	0.527492
C	1.592384	0.941326	-0.270461
C	-2.275840	-1.520756	1.304059
C	-2.532938	2.740120	0.202729
C	-3.242912	-2.479593	0.650679
C	-4.032708	2.691576	0.382323
H	2.468621	-1.229723	-2.037293
H	4.218663	-1.023144	-1.897465
H	3.488694	-2.625856	-1.748934
H	4.658274	-2.928461	0.484969
H	4.427717	-1.756517	1.782780
H	5.379672	-1.325659	0.357215
H	1.880706	-1.997396	1.596149
H	1.101861	-1.872058	0.014008
H	2.166726	-3.227030	0.356778
H	1.707699	1.987277	-0.546855
H	1.335149	0.377985	-1.168721
H	-1.245206	-1.863204	1.174790
H	-2.458750	-1.441931	2.375951
H	-2.016867	2.623391	1.159564
H	-2.224403	3.699540	-0.213527
H	-3.148605	-3.463349	1.111691
H	-4.273566	-2.148555	0.773975
H	-3.033672	-2.581289	-0.413046
H	-4.348348	3.508195	1.032406
H	-4.546545	2.805542	-0.571510
H	-4.351368	1.755257	0.836589

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	1.794013
S1	C7	1.843498
S2	C11	1.833016
S2	P4	2.096957
S3	P4	1.918747
P4	O6	1.592890
P4	O5	1.607448
O5	C12	1.436169
O6	C13	1.433302
C7	C8	1.523768
C7	C10	1.522872
C7	C9	1.527438
C8	H16	1.090903
C8	H17	1.089541
C8	H18	1.092815
C9	H20	1.090447
C9	H19	1.091574
C9	H21	1.091067
C10	H22	1.089574
C10	H23	1.090485
C10	H24	1.093083
C11	H25	1.087982
C11	H26	1.091052
C12	H27	1.093704
C12	H28	1.090239
C12	C14	1.510464
C13	C15	1.511265
C13	H30	1.090390
C13	H29	1.093384
C14	H33	1.088868
C14	H32	1.089512
C14	H31	1.090505
C15	H34	1.090460
C15	H36	1.088391
C15	H35	1.089410

Total SCF energy

	Value	Units
Total Energy	-2042.18098032	Eh
Nuclear Repulsion	1700.99698793	Eh
Electronic Energy	-3743.17796824	Eh
One Electron Energy	-6196.68773575	Eh
Two Electron Energy	2453.50976750	Eh
Potential Energy	-4079.17382579	Eh
Kinetic Energy	2036.99284547	Eh
Virial Ratio	2.00254696
Dispersion correction	-0.018017600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80747	-3.16098	-0.35351
y	-11.17490	11.11632	-0.05857
z	4.25280	-3.43077	0.82204
μ [Debye]			2.27934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18098032	Eh
Final Single Point Energy	-2042.19899792
Nuclear Repulsion	1700.99698793	Eh
Dispersion correction	-0.018017600	Eh

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