Temephos_CONF568_gas

Title:	Temephos_CONF568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392637
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_CONF568_gas
S	-0.020599	-3.028210	-0.640620
S	-4.382688	2.372101	0.972390
S	6.508371	2.598992	-1.207107
P	-5.579446	0.885455	0.858495
P	5.730373	0.985197	-0.558812
O	-5.013323	-0.550956	1.329869
O	4.159358	1.130897	-0.221104
O	-6.155230	0.522394	-0.583632
O	-6.910328	0.956064	1.734969
O	5.837996	-0.305671	-1.501279
O	6.280575	0.392503	0.818263
C	-1.475846	-2.198035	-0.070231
C	1.211409	-1.768822	-0.488935
C	-3.833047	-1.064921	0.841978
C	3.223220	0.131349	-0.302377
C	-1.457015	-1.308659	0.999610
C	1.080625	-0.545365	-1.139841
C	-2.685646	-2.508701	-0.681107
C	2.356876	-2.027542	0.252247
C	-2.631513	-0.729663	1.446598
C	2.078138	0.406178	-1.039169
C	-3.867773	-1.948906	-0.222249
C	3.370767	-1.084778	0.344105
C	-6.479009	1.537763	-1.526481
C	-6.887697	1.457230	3.065838
C	5.601147	-0.219714	-2.901801
C	7.678187	0.368151	1.088197
H	-0.522439	-1.059865	1.484460
H	0.192924	-0.334355	-1.721223
H	-2.706387	-3.185271	-1.525688
H	2.456540	-2.971124	0.772179
H	-2.617918	-0.029956	2.270887
H	1.977046	1.364728	-1.530785
H	-4.810829	-2.193807	-0.691983
H	4.250419	-1.295298	0.936044
H	-7.378825	2.077060	-1.228280
H	-6.662426	1.037316	-2.473944
H	-5.658224	2.246337	-1.641662
H	-7.923394	1.575923	3.374016
H	-6.394336	0.756068	3.740391
H	-6.380246	2.421471	3.117352
H	6.097971	0.650169	-3.333929
H	6.004764	-1.125433	-3.347400
H	4.531920	-0.167081	-3.113426
H	8.189696	-0.357754	0.454725
H	8.123228	1.352293	0.938252
H	7.791093	0.074997	2.128872

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	1.768307
S1	C12	1.769824
S2	P4	1.911889
S3	P5	1.905230
P4	O8	1.594701
P4	O9	1.595130
P4	O6	1.614300
P5	O7	1.613494
P5	O11	1.596980
P5	O10	1.601926
O6	C14	1.376680
O7	C15	1.371880
O8	C24	1.422945
O9	C25	1.422284
O10	C26	1.423007
O11	C27	1.423649
C12	C18	1.390431
C12	C16	1.391368
C13	C19	1.388662
C13	C17	1.391988
C14	C20	1.386235
C14	C22	1.383913
C15	C21	1.389103
C15	C23	1.385162
C16	H28	1.081855
C16	C20	1.383647
C17	H29	1.081917
C17	C21	1.382245
C18	H30	1.082356
C18	C22	1.386126
C19	C23	1.387522
C19	H31	1.081947
C20	H32	1.081308
C21	H33	1.082000
C22	H34	1.081657
C23	H35	1.080971
C24	H38	1.090427
C24	H36	1.090612
C24	H37	1.087095
C25	H41	1.090835
C25	H40	1.090896
C25	H39	1.087074
C26	H44	1.091239
C26	H43	1.087103
C26	H42	1.090993
C27	H46	1.090450
C27	H47	1.087056
C27	H45	1.090810

Total SCF energy

	Value	Units
Total Energy	-2950.70908883	Eh
Nuclear Repulsion	3271.63532643	Eh
Electronic Energy	-6222.34441526	Eh
One Electron Energy	-10573.58406866	Eh
Two Electron Energy	4351.23965340	Eh
Potential Energy	-5893.34651502	Eh
Kinetic Energy	2942.63742619	Eh
Virial Ratio	2.00274300
Dispersion correction	-0.023350637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91004	1.43147	-0.47856
y	-1.53784	0.70397	-0.83387
z	-1.56215	1.44323	-0.11892
μ [Debye]			2.46240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70908883	Eh
Final Single Point Energy	-2950.73243947
Nuclear Repulsion	3271.63532643	Eh
Dispersion correction	-0.023350637	Eh

Report data

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