Temephos_CONF294_gas

Title:	Temephos_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392674
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_CONF294_gas
S	-0.147370	-3.615678	-0.321409
S	-3.548072	2.504666	-0.286111
S	4.923263	0.758688	1.849804
P	-4.969794	1.305213	0.157591
P	4.978404	1.046264	-0.038628
O	-4.589777	0.031342	1.073627
O	4.645742	-0.225011	-0.980213
O	-5.726485	0.592147	-1.051683
O	-6.188108	1.904512	0.994999
O	3.985086	2.136290	-0.641565
O	6.375092	1.494741	-0.662999
C	-1.432721	-2.471224	0.088190
C	1.255511	-2.552771	-0.493603
C	-3.536969	-0.791898	0.736698
C	3.514133	-0.984230	-0.794538
C	-1.212799	-1.345872	0.876374
C	1.254357	-1.491699	-1.395098
C	-2.718987	-2.753013	-0.359263
C	2.398091	-2.822382	0.248494
C	-2.260376	-0.496644	1.186884
C	2.376177	-0.694870	-1.534014
C	-3.775299	-1.919212	-0.029438
C	3.535009	-2.043236	0.095163
C	-6.003604	1.295270	-2.256940
C	-5.952748	2.744414	2.118936
C	3.647539	3.316592	0.079365
C	7.581846	0.835533	-0.299588
H	-0.219198	-1.119776	1.239526
H	0.368696	-1.280447	-1.979516
H	-2.897309	-3.620800	-0.981040
H	2.396679	-3.637587	0.959597
H	-2.088361	0.389561	1.782074
H	2.379450	0.135631	-2.226913
H	-4.776520	-2.137526	-0.375129
H	4.424250	-2.246353	0.675424
H	-6.778315	2.047264	-2.102406
H	-6.360320	0.559566	-2.973044
H	-5.107748	1.778837	-2.646825
H	-6.914902	3.157118	2.411571
H	-5.542282	2.175467	2.954476
H	-5.269813	3.557780	1.869122
H	2.806870	3.769423	-0.439831
H	3.359741	3.084693	1.105020
H	4.481756	4.018630	0.090995
H	7.683798	0.765635	0.784294
H	7.625555	-0.165578	-0.730726
H	8.398414	1.429753	-0.701778

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	1.768473
S1	C12	1.769088
S2	P4	1.912290
S3	P5	1.910999
P4	O9	1.595212
P4	O8	1.594800
P4	O6	1.614398
P5	O11	1.594274
P5	O10	1.593226
P5	O7	1.616597
O6	C14	1.378278
O7	C15	1.375292
O8	C24	1.422611
O9	C25	1.422696
O10	C26	1.423654
O11	C27	1.422279
C12	C18	1.390719
C12	C16	1.391408
C13	C19	1.388844
C13	C17	1.392325
C14	C20	1.385472
C14	C22	1.383692
C15	C21	1.387623
C15	C23	1.383292
C16	H28	1.081777
C16	C20	1.383843
C17	C21	1.383009
C17	H29	1.081928
C18	H30	1.082340
C18	C22	1.385570
C19	C23	1.386781
C19	H31	1.081771
C20	H32	1.081295
C21	H33	1.081597
C22	H34	1.081484
C23	H35	1.081068
C24	H37	1.086882
C24	H36	1.090666
C24	H38	1.090140
C25	H41	1.091041
C25	H40	1.091013
C25	H39	1.087060
C26	H44	1.090372
C26	H43	1.090217
C26	H42	1.086897
C27	H47	1.087032
C27	H45	1.090908
C27	H46	1.090877

Total SCF energy

	Value	Units
Total Energy	-2950.71216697	Eh
Nuclear Repulsion	3335.89092870	Eh
Electronic Energy	-6286.60309567	Eh
One Electron Energy	-10702.46951703	Eh
Two Electron Energy	4415.86642136	Eh
Potential Energy	-5893.36696513	Eh
Kinetic Energy	2942.65479816	Eh
Virial Ratio	2.00273813
Dispersion correction	-0.023176043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88309	1.61559	-0.26750
y	9.03816	-8.29166	0.74651
z	-1.40762	1.02320	-0.38442
μ [Debye]			2.23997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71216697	Eh
Final Single Point Energy	-2950.73534302
Nuclear Repulsion	3335.8909287	Eh
Dispersion correction	-0.023176043	Eh

Report data

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