Temephos_CONF406_gas

Title:	Temephos_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392659
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_CONF406_gas
S	-0.001763	-4.230422	-0.011770
S	-1.653363	1.931010	2.437726
S	1.624413	1.940792	-2.387972
P	-3.152032	1.583174	1.295166
P	3.151085	1.594718	-1.283560
O	-3.778715	0.084586	1.417569
O	3.773026	0.095854	-1.415463
O	-2.942077	1.783273	-0.265783
O	-4.469520	2.443888	1.511926
O	4.463202	2.453327	-1.539329
O	2.980161	1.796560	0.282104
C	-1.246318	-3.042649	0.448695
C	1.239897	-3.036352	-0.463829
C	-2.969413	-0.983717	1.108880
C	2.962328	-0.972882	-1.111346
C	-1.348155	-2.612596	1.765455
C	2.050611	-2.472394	0.513198
C	-2.061614	-2.477187	-0.523729
C	1.345213	-2.601551	-1.778777
C	-2.205286	-1.576885	2.100707
C	2.911684	-1.435524	0.194982
C	-2.923455	-1.443007	-0.198946
C	2.202278	-1.563748	-2.107625
C	-1.652119	1.943573	-0.860745
C	-5.018178	2.620249	2.812869
C	4.975141	2.625060	-2.855797
C	1.712743	2.018454	0.904253
H	-0.729314	-3.067500	2.527225
H	1.987345	-2.826662	1.533295
H	-2.000759	-2.827555	-1.545346
H	0.729605	-3.054726	-2.544192
H	-2.262569	-1.211448	3.116595
H	3.532281	-0.979985	0.954922
H	-3.547100	-0.985536	-0.955272
H	2.262854	-1.195292	-3.122254
H	-1.824674	2.149584	-1.913228
H	-1.053865	1.037901	-0.769166
H	-1.110953	2.776488	-0.415498
H	-5.491555	1.703272	3.166064
H	-4.252736	2.929648	3.526273
H	-5.770361	3.400555	2.732069
H	5.735101	3.399810	-2.797173
H	5.431264	1.704576	-3.222247
H	4.191520	2.939970	-3.546675
H	1.918595	2.224989	1.950714
H	1.197819	2.870906	0.464304
H	1.073156	1.139569	0.834529

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	1.780977
S1	C12	1.780941
S2	P4	1.916362
S3	P5	1.915782
P4	O9	1.588581
P4	O8	1.587666
P4	O6	1.628951
P5	O10	1.588798
P5	O11	1.587847
P5	O7	1.628128
O6	C14	1.375329
O7	C15	1.375469
O8	C24	1.429569
O9	C25	1.422878
O10	C26	1.422906
O11	C27	1.429215
C12	C18	1.389267
C12	C16	1.388947
C13	C17	1.389204
C13	C19	1.388968
C14	C20	1.385445
C14	C22	1.386892
C15	C21	1.386757
C15	C23	1.385413
C16	C20	1.385556
C16	H28	1.081756
C17	C21	1.384849
C17	H29	1.081715
C18	H30	1.081740
C18	C22	1.384840
C19	C23	1.385546
C19	H31	1.081758
C20	H32	1.081136
C21	H33	1.081742
C22	H34	1.081777
C23	H35	1.081157
C24	H37	1.089282
C24	H36	1.086249
C24	H38	1.088509
C25	H40	1.091134
C25	H41	1.086824
C25	H39	1.090724
C26	H42	1.086836
C26	H43	1.090699
C26	H44	1.091120
C27	H47	1.089207
C27	H45	1.086330
C27	H46	1.088750

Total SCF energy

	Value	Units
Total Energy	-2950.70659053	Eh
Nuclear Repulsion	3603.34715695	Eh
Electronic Energy	-6554.05374748	Eh
One Electron Energy	-11236.85632063	Eh
Two Electron Energy	4682.80257315	Eh
Potential Energy	-5893.36535020	Eh
Kinetic Energy	2942.65875967	Eh
Virial Ratio	2.00273488
Dispersion correction	-0.029461127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04873	-0.03291	0.01582
y	6.58945	-6.21567	0.37377
z	-0.06375	0.04646	-0.01729
μ [Debye]			0.95193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70659053	Eh
Final Single Point Energy	-2950.73605166
Nuclear Repulsion	3603.34715695	Eh
Dispersion correction	-0.029461127	Eh

Report data

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