Temephos_CONF544_gas

Title:	Temephos_CONF544_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392639
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_CONF544_gas
S	-0.041371	-3.884418	0.642483
S	-2.548003	2.590687	0.343214
S	3.848096	0.719810	-3.002527
P	-4.155744	1.621825	0.658978
P	4.221113	1.096786	-1.164123
O	-4.317898	0.156123	-0.006624
O	4.494243	-0.192432	-0.214590
O	-5.458727	2.337423	0.093144
O	-4.475592	1.258602	2.190878
O	5.524481	1.952500	-0.840023
O	3.110132	1.871750	-0.331880
C	-1.325124	-2.678923	0.425143
C	1.366419	-2.827772	0.428513
C	-3.327729	-0.790600	0.140865
C	3.470883	-1.085494	0.003286
C	-2.398338	-2.660544	1.306671
C	2.217996	-3.014145	-0.651610
C	-1.277966	-1.757954	-0.617660
C	1.600893	-1.785274	1.320406
C	-3.406952	-1.717823	1.164273
C	3.276926	-2.143421	-0.867794
C	-2.269150	-0.804882	-0.753534
C	2.644819	-0.905800	1.104474
C	-6.749604	1.734399	0.126613
C	-4.041661	2.099531	3.253193
C	6.734412	1.762762	-1.562833
C	1.996953	2.544871	-0.913260
H	-2.437068	-3.367483	2.125098
H	2.034952	-3.822968	-1.346247
H	-0.450027	-1.767035	-1.313832
H	0.944564	-1.645316	2.168974
H	-4.237760	-1.694059	1.856336
H	3.926928	-2.265626	-1.723089
H	-2.224205	-0.073230	-1.548410
H	2.819951	-0.080295	1.780757
H	-6.997213	1.355312	1.119199
H	-6.822305	0.921578	-0.595444
H	-7.462038	2.511049	-0.140498
H	-4.274024	1.578267	4.178634
H	-2.968877	2.282510	3.196262
H	-4.563725	3.057578	3.243367
H	7.375677	2.608290	-1.326954
H	7.232163	0.841372	-1.258249
H	6.553457	1.734462	-2.638222
H	1.690752	2.077714	-1.848983
H	1.179290	2.488087	-0.198459
H	2.245252	3.589362	-1.099148

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	1.773177
S1	C12	1.774395
S2	P4	1.903479
S3	P5	1.913369
P4	O8	1.590602
P4	O9	1.606534
P4	O6	1.617901
P5	O10	1.592500
P5	O11	1.589804
P5	O7	1.624283
O6	C14	1.377851
O7	C15	1.375607
O8	C24	1.425174
O9	C25	1.422663
O10	C26	1.422107
O11	C27	1.424873
C12	C16	1.388963
C12	C18	1.392065
C13	C19	1.391852
C13	C17	1.388014
C14	C20	1.383251
C14	C22	1.385909
C15	C23	1.388268
C15	C21	1.384055
C16	H28	1.082167
C16	C20	1.387913
C17	C21	1.387886
C17	H29	1.081767
C18	H30	1.081767
C18	C22	1.381757
C19	C23	1.381985
C19	H31	1.081861
C20	H32	1.081553
C21	H33	1.081187
C22	H34	1.081278
C23	H35	1.081429
C24	H37	1.089647
C24	H36	1.090983
C24	H38	1.087242
C25	H39	1.087267
C25	H40	1.089765
C25	H41	1.091101
C26	H42	1.087096
C26	H43	1.090636
C26	H44	1.090874
C27	H47	1.089572
C27	H46	1.087537
C27	H45	1.089758

Total SCF energy

	Value	Units
Total Energy	-2950.70757429	Eh
Nuclear Repulsion	3431.82730951	Eh
Electronic Energy	-6382.53488380	Eh
One Electron Energy	-10894.28062795	Eh
Two Electron Energy	4511.74574415	Eh
Potential Energy	-5893.35704376	Eh
Kinetic Energy	2942.64946947	Eh
Virial Ratio	2.00273838
Dispersion correction	-0.024833710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15004	5.17301	-0.97703
y	6.44763	-6.06771	0.37992
z	5.39402	-4.35029	1.04373
μ [Debye]			3.76005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70757429	Eh
Final Single Point Energy	-2950.732408
Nuclear Repulsion	3431.82730951	Eh
Dispersion correction	-0.024833710	Eh

Report data

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