Temephos_CONF142_gas

Title:	Temephos_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392712
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_CONF142_gas
S	0.233800	-3.757991	0.388578
S	-4.346145	1.738083	2.767067
S	3.216766	2.391290	-1.395579
P	-4.816162	1.190702	0.995164
P	4.739868	1.266139	-1.134135
O	-4.601042	-0.360175	0.612326
O	4.594087	-0.281540	-1.571419
O	-4.061143	1.894824	-0.217026
O	-6.347434	1.359171	0.585522
O	6.067450	1.657555	-1.926471
O	5.279025	1.102592	0.357238
C	-1.165114	-2.674768	0.437626
C	1.505149	-2.675027	-0.195914
C	-3.431242	-1.071726	0.585816
C	3.558751	-1.059240	-1.103570
C	-2.384706	-3.136467	-0.042828
C	1.333693	-1.903004	-1.341114
C	-1.095532	-1.404486	0.997079
C	2.717075	-2.637337	0.482453
C	-3.516747	-2.343783	0.040612
C	2.352323	-1.081229	-1.787561
C	-2.216658	-0.594684	1.062335
C	3.750881	-1.833352	0.026765
C	-3.710367	3.273071	-0.183856
C	-7.398723	1.056605	1.494738
C	6.008203	2.123017	-3.269099
C	5.235961	2.184125	1.280669
H	-2.450635	-4.118223	-0.493116
H	0.394517	-1.933795	-1.877215
H	-0.155467	-1.032865	1.382801
H	2.849984	-3.227828	1.379260
H	-4.465836	-2.702609	-0.334498
H	2.218731	-0.466191	-2.666763
H	-2.133889	0.383904	1.514044
H	4.696735	-1.801340	0.550200
H	-2.999247	3.434300	-0.989922
H	-3.249045	3.542548	0.766991
H	-4.586506	3.901392	-0.347639
H	-7.504779	-0.021088	1.625185
H	-7.227811	1.520120	2.467205
H	-8.312736	1.453504	1.060220
H	5.742537	1.315925	-3.953258
H	5.286664	2.934113	-3.375356
H	7.001686	2.486776	-3.518947
H	5.960143	2.955386	1.015848
H	4.240883	2.627528	1.323500
H	5.493211	1.773724	2.253794

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	1.769398
S1	C12	1.769954
S2	P4	1.913160
S3	P5	1.911585
P4	O8	1.592246
P4	O9	1.594046
P4	O6	1.611850
P5	O11	1.594249
P5	O10	1.594828
P5	O7	1.614862
O6	C14	1.369467
O7	C15	1.376815
O8	C24	1.422571
O9	C25	1.422473
O10	C26	1.422257
O11	C27	1.422776
C12	C16	1.389751
C12	C18	1.389765
C13	C19	1.389376
C13	C17	1.391725
C14	C22	1.389192
C14	C20	1.386610
C15	C23	1.383409
C15	C21	1.387010
C16	H28	1.082105
C16	C20	1.384495
C17	H29	1.081852
C17	C21	1.382836
C18	C22	1.384544
C18	H30	1.081945
C19	H31	1.081946
C19	C23	1.386650
C20	H32	1.081773
C21	H33	1.081256
C22	H34	1.080984
C23	H35	1.081503
C24	H37	1.090663
C24	H36	1.086936
C24	H38	1.090519
C25	H40	1.090756
C25	H41	1.087085
C25	H39	1.090728
C26	H44	1.087085
C26	H43	1.090773
C26	H42	1.090894
C27	H45	1.090602
C27	H47	1.087005
C27	H46	1.090239

Total SCF energy

	Value	Units
Total Energy	-2950.71054364	Eh
Nuclear Repulsion	3329.11186801	Eh
Electronic Energy	-6279.82241166	Eh
One Electron Energy	-10688.80029867	Eh
Two Electron Energy	4408.97788702	Eh
Potential Energy	-5893.35344556	Eh
Kinetic Energy	2942.64290192	Eh
Virial Ratio	2.00274163
Dispersion correction	-0.022767834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74270	-0.56796	0.17474
y	9.30745	-8.55504	0.75241
z	-1.93467	1.42195	-0.51272
μ [Debye]			2.35653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71054364	Eh
Final Single Point Energy	-2950.73331148
Nuclear Repulsion	3329.11186801	Eh
Dispersion correction	-0.022767834	Eh

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