Terbufos_CONF400_gas

Title:	Terbufos_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391676
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_CONF400_gas
S	3.099252	0.139399	0.605155
S	0.163474	-0.001645	1.266742
S	-1.317563	0.497294	-1.781016
P	-1.508246	0.498159	0.139605
O	-2.592594	-0.523766	0.732809
O	-1.956858	1.886295	0.791501
C	3.105085	-1.389991	-0.433575
C	4.591591	-1.648539	-0.675351
C	2.493413	-2.561926	0.326644
C	2.389015	-1.170525	-1.757150
C	1.486722	0.882535	0.357762
C	-2.935075	-1.749190	0.074787
C	-2.953784	2.709615	0.166669
C	-1.844022	-2.792601	0.160662
C	-2.307677	3.922009	-0.459079
H	5.143107	-1.749705	0.260980
H	4.715767	-2.580379	-1.230475
H	5.049415	-0.845462	-1.252695
H	3.001048	-2.725810	1.276986
H	2.583842	-3.476206	-0.265848
H	1.437082	-2.400443	0.534503
H	2.781681	-0.302957	-2.288881
H	2.533606	-2.044910	-2.395929
H	1.313011	-1.038502	-1.635115
H	1.564369	1.894642	0.752086
H	1.216688	0.945700	-0.696284
H	-3.838112	-2.090919	0.579822
H	-3.185699	-1.543331	-0.968237
H	-3.512207	2.145534	-0.584384
H	-3.650237	2.991500	0.956661
H	-2.212304	-3.731378	-0.254275
H	-0.963886	-2.501013	-0.411829
H	-1.541462	-2.974644	1.191424
H	-1.745035	4.494202	0.277826
H	-1.635153	3.628981	-1.263900
H	-3.073693	4.574760	-0.878349

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	1.848791
S1	C11	1.792682
S2	C11	1.832759
S2	P4	2.077231
S3	P4	1.930064
P4	O6	1.597856
P4	O5	1.603756
O5	C12	1.432463
O6	C13	1.436013
C7	C10	1.520780
C7	C8	1.528072
C7	C9	1.524961
C8	H16	1.091385
C8	H17	1.091745
C8	H18	1.089891
C9	H19	1.089817
C9	H21	1.088631
C9	H20	1.093221
C10	H22	1.090687
C10	H24	1.090920
C10	H23	1.092472
C11	H26	1.089918
C11	H25	1.088982
C12	C14	1.512110
C12	H27	1.089640
C12	H28	1.092286
C13	H30	1.090226
C13	C15	1.509607
C13	H29	1.092751
C14	H33	1.089565
C14	H31	1.090462
C14	H32	1.089683
C15	H35	1.088986
C15	H36	1.090253
C15	H34	1.089495

Total SCF energy

	Value	Units
Total Energy	-2042.18090273	Eh
Nuclear Repulsion	1708.69273161	Eh
Electronic Energy	-3750.87363435	Eh
One Electron Energy	-6212.13276848	Eh
Two Electron Energy	2461.25913413	Eh
Potential Energy	-4079.19092384	Eh
Kinetic Energy	2037.01002110	Eh
Virial Ratio	2.00253847
Dispersion correction	-0.018310412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01572	-7.56164	-0.54592
y	-9.36318	9.06635	-0.29683
z	-7.65216	7.46811	-0.18406
μ [Debye]			1.64731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18090273	Eh
Final Single Point Energy	-2042.19921314
Nuclear Repulsion	1708.69273161	Eh
Dispersion correction	-0.018310412	Eh

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