Temephos_CONF822_gas

Title:	Temephos_CONF822_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392622
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_CONF822_gas
S	0.124235	-3.663523	0.164752
S	-6.632422	1.880203	0.457259
S	5.088466	1.071131	1.853261
P	-4.990380	1.043755	-0.021607
P	4.966913	1.300330	-0.041146
O	-4.593139	-0.178673	0.951741
O	4.644820	-0.014847	-0.922210
O	-3.655780	1.918486	0.027607
O	-4.896569	0.444053	-1.507144
O	3.854116	2.305240	-0.584878
O	6.273796	1.821383	-0.790371
C	-1.253094	-2.575576	0.382331
C	1.440429	-2.520982	-0.139406
C	-3.478536	-0.962047	0.742996
C	3.576153	-0.832927	-0.635516
C	-2.471634	-2.925909	-0.185132
C	2.626992	-2.667278	0.567387
C	-1.163264	-1.417007	1.149019
C	1.332694	-1.521788	-1.103327
C	-3.588385	-2.126127	0.003615
C	3.703374	-1.830056	0.314927
C	-2.268154	-0.602836	1.316704
C	2.392566	-0.665285	-1.339430
C	-3.630078	3.223959	-0.536088
C	-6.020040	-0.160612	-2.132085
C	3.501148	3.475977	0.144116
C	7.567753	1.359069	-0.423021
H	-2.548914	-3.820910	-0.788623
H	2.709220	-3.432151	1.328141
H	-0.223162	-1.143073	1.609208
H	0.413606	-1.405879	-1.662337
H	-4.538442	-2.410981	-0.428406
H	4.626575	-1.939734	0.866561
H	-2.196863	0.299568	1.907849
H	2.313537	0.117609	-2.081585
H	-4.467167	3.823847	-0.176171
H	-3.659653	3.181944	-1.625688
H	-2.696040	3.683507	-0.222874
H	-6.265414	-1.119967	-1.672196
H	-6.897266	0.485419	-2.081161
H	-5.749467	-0.328728	-3.171714
H	2.618752	3.888945	-0.338222
H	3.271867	3.240382	1.183686
H	4.302684	4.214935	0.114091
H	8.285132	2.003328	-0.925049
H	7.718123	1.419282	0.655771
H	7.723336	0.330127	-0.750040

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	1.769259
S1	C12	1.768617
S2	P4	1.904012
S3	P5	1.912089
P4	O6	1.612308
P4	O8	1.596475
P4	O9	1.604763
P5	O11	1.593982
P5	O10	1.594931
P5	O7	1.615459
O6	C14	1.378256
O7	C15	1.376044
O8	C24	1.422207
O9	C25	1.420689
O10	C26	1.423602
O11	C27	1.422324
C12	C18	1.392179
C12	C16	1.389096
C13	C17	1.388845
C13	C19	1.392530
C14	C20	1.383414
C14	C22	1.386794
C15	C21	1.383399
C15	C23	1.387255
C16	C20	1.386510
C16	H28	1.082220
C17	H29	1.081914
C17	C21	1.386822
C18	H30	1.081945
C18	C22	1.382669
C19	H31	1.081966
C19	C23	1.382993
C20	H32	1.081847
C21	H33	1.081032
C22	H34	1.081142
C23	H35	1.081648
C24	H38	1.087067
C24	H37	1.090811
C24	H36	1.090928
C25	H40	1.090630
C25	H41	1.087337
C25	H39	1.091819
C26	H44	1.090606
C26	H43	1.090312
C26	H42	1.087113
C27	H47	1.090811
C27	H45	1.087076
C27	H46	1.090884

Total SCF energy

	Value	Units
Total Energy	-2950.70896742	Eh
Nuclear Repulsion	3336.42912430	Eh
Electronic Energy	-6287.13809173	Eh
One Electron Energy	-10702.88833373	Eh
Two Electron Energy	4415.75024200	Eh
Potential Energy	-5893.35725597	Eh
Kinetic Energy	2942.64828855	Eh
Virial Ratio	2.00273926
Dispersion correction	-0.023458888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10366	-3.15870	0.94496
y	8.11047	-7.48070	0.62977
z	-7.85621	6.50516	-1.35104
μ [Debye]			4.48603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70896742	Eh
Final Single Point Energy	-2950.73242631
Nuclear Repulsion	3336.4291243	Eh
Dispersion correction	-0.023458888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License