Temephos_CONF100_gas

Title:	Temephos_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392742
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_CONF100_gas
S	0.005619	-4.000054	-0.171715
S	-3.770953	0.980585	3.044819
S	2.759185	2.067094	-1.844159
P	-4.336374	1.172773	1.228264
P	4.340316	1.373810	-1.026569
O	-4.481615	-0.182265	0.359703
O	4.494444	-0.232919	-0.977064
O	-3.416732	2.049925	0.267816
O	-5.776137	1.812131	0.982810
O	5.738469	1.779663	-1.679128
O	4.592642	1.743260	0.505970
C	-1.336654	-2.851110	-0.023118
C	1.350325	-2.866234	-0.387408
C	-3.432258	-1.065853	0.245075
C	3.439945	-1.085551	-0.760965
C	-1.524527	-1.846118	-0.967872
C	1.575152	-1.845211	0.530791
C	-2.217785	-2.963980	1.044301
C	2.195317	-2.999534	-1.481008
C	-2.562048	-0.943518	-0.828185
C	2.611614	-0.950128	0.344798
C	-3.273457	-2.073866	1.179321
C	3.244017	-2.111245	-1.668354
C	-2.675350	3.166087	0.745266
C	-6.894116	1.424053	1.772085
C	5.899670	1.806474	-3.092317
C	4.407359	3.080300	0.958925
H	-0.845157	-1.755451	-1.804980
H	0.926440	-1.739586	1.390221
H	-2.067454	-3.735082	1.788224
H	2.020974	-3.786049	-2.203234
H	-2.705635	-0.153806	-1.552965
H	2.781142	-0.163199	1.066778
H	-3.952539	-2.148888	2.017407
H	3.896115	-2.204526	-2.526453
H	-2.147922	2.924547	1.668327
H	-3.328937	4.021588	0.918751
H	-1.955082	3.416683	-0.029320
H	-7.213602	0.409703	1.528485
H	-6.665419	1.482048	2.837209
H	-7.699984	2.114661	1.536780
H	5.110812	2.389415	-3.569763
H	6.863222	2.269024	-3.290462
H	5.898352	0.797284	-3.507022
H	5.190454	3.735299	0.574973
H	3.434174	3.468772	0.655330
H	4.465659	3.055693	2.043982

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	1.772091
S1	C12	1.773091
S2	P4	1.912200
S3	P5	1.910254
P4	O8	1.592984
P4	O9	1.594347
P4	O6	1.616051
P5	O11	1.596508
P5	O10	1.595425
P5	O7	1.614864
O6	C14	1.376596
O7	C15	1.373189
O8	C24	1.422471
O9	C25	1.422476
O10	C26	1.422606
O11	C27	1.423789
C12	C16	1.392072
C12	C18	1.388710
C13	C17	1.391447
C13	C19	1.388431
C14	C22	1.383519
C14	C20	1.387126
C15	C21	1.388230
C15	C23	1.383398
C16	H28	1.081903
C16	C20	1.382262
C17	C21	1.382035
C17	H29	1.081944
C18	C22	1.387435
C18	H30	1.081952
C19	C23	1.387057
C19	H31	1.081948
C20	H32	1.081466
C21	H33	1.081320
C22	H34	1.081281
C23	H35	1.081789
C24	H37	1.090484
C24	H38	1.086999
C24	H36	1.090213
C25	H39	1.091017
C25	H40	1.090942
C25	H41	1.087075
C26	H44	1.091076
C26	H43	1.087036
C26	H42	1.090904
C27	H47	1.086901
C27	H46	1.090949
C27	H45	1.090725

Total SCF energy

	Value	Units
Total Energy	-2950.71116187	Eh
Nuclear Repulsion	3387.00990506	Eh
Electronic Energy	-6337.72106692	Eh
One Electron Energy	-10804.66686243	Eh
Two Electron Energy	4466.94579551	Eh
Potential Energy	-5893.36107924	Eh
Kinetic Energy	2942.64991738	Eh
Virial Ratio	2.00273945
Dispersion correction	-0.023647215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99712	-1.55477	0.44235
y	11.19195	-10.11147	1.08048
z	-0.70005	0.36866	-0.33139
μ [Debye]			3.08483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71116187	Eh
Final Single Point Energy	-2950.73480908
Nuclear Repulsion	3387.00990506	Eh
Dispersion correction	-0.023647215	Eh

Report data

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