Temephos_CONF135_gas

Title:	Temephos_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392719
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF135_gas
S	-0.077123	-3.493047	-0.076279
S	-3.880001	2.157113	-0.709516
S	4.765464	1.011848	1.669214
P	-5.213056	1.079025	0.134453
P	5.295854	0.964548	-0.164997
O	-4.692783	-0.022711	1.196400
O	4.222807	0.395371	-1.229928
O	-6.133898	0.177439	-0.807406
O	-6.303635	1.836218	1.017608
O	5.682092	2.359173	-0.838811
O	6.559043	0.070311	-0.548877
C	-1.435628	-2.431122	0.317171
C	1.198013	-2.319549	-0.430117
C	-3.616760	-0.828625	0.898600
C	3.253185	-0.530889	-0.946372
C	-1.283541	-1.308430	1.126557
C	0.964635	-1.190988	-1.211052
C	-2.693816	-2.755110	-0.174649
C	2.475635	-2.556758	0.059062
C	-2.367614	-0.494548	1.397795
C	1.983174	-0.287786	-1.448768
C	-3.791488	-1.962714	0.125570
C	3.511688	-1.676195	-0.212465
C	-6.564959	0.647382	-2.079656
C	-5.920402	2.863537	1.923868
C	4.906188	3.525082	-0.589918
C	7.764877	0.165227	0.200325
H	-0.310662	-1.053023	1.524811
H	-0.022069	-0.999604	-1.611251
H	-2.817106	-3.621314	-0.811515
H	2.665644	-3.427978	0.671970
H	-2.247593	0.394774	2.001468
H	1.797737	0.604509	-2.031821
H	-4.771474	-2.217072	-0.254206
H	4.502331	-1.881092	0.169356
H	-7.314174	1.432982	-1.974106
H	-7.010705	-0.201449	-2.591833
H	-5.727266	1.027596	-2.664977
H	-6.835694	3.342968	2.261560
H	-5.397415	2.449048	2.787073
H	-5.281487	3.602204	1.437914
H	3.926054	3.453545	-1.064000
H	4.773858	3.691450	0.479893
H	5.448444	4.361518	-1.023476
H	7.573682	0.076606	1.271013
H	8.400745	-0.655390	-0.122098
H	8.274520	1.109350	0.003856

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	C13	1.768692
S1	C12	1.768622
S2	P4	1.910914
S3	P5	1.909943
P4	O8	1.596216
P4	O9	1.594574
P4	O6	1.616242
P5	O7	1.615386
P5	O10	1.596303
P5	O11	1.594575
O6	C14	1.376956
O7	C15	1.370594
O8	C24	1.423123
O9	C25	1.422519
O10	C26	1.422434
O11	C27	1.422796
C12	C16	1.392363
C12	C18	1.389206
C13	C19	1.388482
C13	C17	1.392112
C14	C20	1.386062
C14	C22	1.383569
C15	C21	1.387238
C15	C23	1.384619
C16	C20	1.382457
C16	H28	1.081819
C17	C21	1.381921
C17	H29	1.081837
C18	C22	1.386689
C18	H30	1.082177
C19	C23	1.386551
C19	H31	1.082028
C20	H32	1.081536
C21	H33	1.081909
C22	H34	1.081342
C23	H35	1.081269
C24	H38	1.090364
C24	H36	1.090702
C24	H37	1.086982
C25	H40	1.091073
C25	H39	1.087037
C25	H41	1.090868
C26	H43	1.090727
C26	H44	1.087032
C26	H42	1.091116
C27	H45	1.091230
C27	H47	1.090736
C27	H46	1.087059

Total SCF energy

	Value	Units
Total Energy	-2950.71058251	Eh
Nuclear Repulsion	3315.13259687	Eh
Electronic Energy	-6265.84317938	Eh
One Electron Energy	-10660.93988030	Eh
Two Electron Energy	4395.09670092	Eh
Potential Energy	-5893.36349495	Eh
Kinetic Energy	2942.65291244	Eh
Virial Ratio	2.00273823
Dispersion correction	-0.023285797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38489	0.25002	-0.13487
y	8.75311	-7.94564	0.80747
z	-1.23961	0.98286	-0.25675
μ [Debye]			2.18079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71058251	Eh
Final Single Point Energy	-2950.7338683
Nuclear Repulsion	3315.13259687	Eh
Dispersion correction	-0.023285797	Eh

Report data

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