Temephos_CONF236_gas

Title:	Temephos_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392679
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_CONF236_gas
S	0.045601	-2.308280	1.136610
S	-6.870791	-1.131066	0.733616
S	6.705902	-0.943021	0.037953
P	-6.151935	0.498112	0.035999
P	6.118433	0.816543	-0.411509
O	-4.819402	0.389264	-0.869213
O	4.555807	0.994336	-0.781338
O	-5.693475	1.605198	1.087249
O	-7.093505	1.334038	-0.943627
O	6.276103	1.955469	0.694298
O	6.804338	1.514219	-1.673744
C	-1.373574	-1.464471	0.500881
C	1.368241	-1.284253	0.562332
C	-3.688712	-0.238764	-0.394327
C	3.532219	0.222207	-0.298240
C	-2.403727	-2.223032	-0.041673
C	1.497762	-0.948954	-0.782375
C	-1.511279	-0.082197	0.586845
C	2.331163	-0.856972	1.466565
C	-3.569878	-1.614540	-0.479854
C	2.570888	-0.190859	-1.210483
C	-2.664256	0.532530	0.133304
C	3.419853	-0.110039	1.041455
C	-6.456935	1.865382	2.259107
C	-7.925823	0.682533	-1.896573
C	7.508611	2.117033	1.386782
C	7.031449	0.775954	-2.868994
H	-2.296286	-3.296479	-0.125957
H	0.756099	-1.281605	-1.496360
H	-0.715470	0.516875	1.009016
H	2.230536	-1.102679	2.515360
H	-4.375938	-2.204735	-0.893077
H	2.672871	0.074097	-2.254642
H	-2.774905	1.606764	0.194242
H	4.157541	0.220150	1.759847
H	-5.854370	2.517306	2.886431
H	-6.678676	0.943884	2.798483
H	-7.391620	2.371175	2.012950
H	-8.527066	-0.098352	-1.428746
H	-8.580039	1.443937	-2.314359
H	-7.334001	0.243342	-2.701052
H	8.274970	2.531171	0.730150
H	7.323309	2.814373	2.199828
H	7.860074	1.168387	1.795600
H	7.579424	-0.145462	-2.667119
H	6.091028	0.529346	-3.365004
H	7.620449	1.412257	-3.524731

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	1.768560
S1	C12	1.769244
S2	P4	1.912497
S3	P5	1.908717
P4	O9	1.595304
P4	O8	1.594036
P4	O6	1.614590
P5	O10	1.595250
P5	O11	1.597014
P5	O7	1.615606
O6	C14	1.377823
O7	C15	1.370146
O8	C24	1.422610
O9	C25	1.423137
O10	C26	1.422924
O11	C27	1.423108
C12	C18	1.391774
C12	C16	1.389602
C13	C19	1.388317
C13	C17	1.391919
C14	C20	1.383545
C14	C22	1.386650
C15	C21	1.388153
C15	C23	1.384845
C16	H28	1.082098
C16	C20	1.386425
C17	C21	1.381877
C17	H29	1.081894
C18	H30	1.081863
C18	C22	1.383092
C19	C23	1.387038
C19	H31	1.081882
C20	H32	1.081118
C21	H33	1.082068
C22	H34	1.081635
C23	H35	1.081340
C24	H36	1.087026
C24	H38	1.090897
C24	H37	1.090529
C25	H40	1.087327
C25	H41	1.091022
C25	H39	1.090934
C26	H42	1.090863
C26	H44	1.091141
C26	H43	1.087044
C27	H47	1.087103
C27	H46	1.091436
C27	H45	1.090888

Total SCF energy

	Value	Units
Total Energy	-2950.71068602	Eh
Nuclear Repulsion	3233.35690070	Eh
Electronic Energy	-6184.06758673	Eh
One Electron Energy	-10497.31117277	Eh
Two Electron Energy	4313.24358604	Eh
Potential Energy	-5893.35516795	Eh
Kinetic Energy	2942.64448193	Eh
Virial Ratio	2.00274114
Dispersion correction	-0.022687791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37362	-0.20534	0.16828
y	8.64618	-7.17755	1.46863
z	-2.68303	2.09921	-0.58382
μ [Debye]			4.03981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71068602	Eh
Final Single Point Energy	-2950.73337381
Nuclear Repulsion	3233.3569007	Eh
Dispersion correction	-0.022687791	Eh

Report data

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