Temephos_CONF141_gas

Title:	Temephos_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392713
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_CONF141_gas
S	-0.099457	-3.370156	-0.186493
S	-3.846971	2.438318	0.531980
S	6.455401	-0.892670	0.021449
P	-5.321271	1.251945	0.285867
P	5.495221	0.747916	-0.186451
O	-5.078566	-0.303596	0.651429
O	4.118837	0.694833	-1.026512
O	-5.920608	1.115762	-1.187374
O	-6.641587	1.544116	1.133149
O	5.013125	1.479354	1.144975
O	6.242367	1.931957	-0.953691
C	-1.572680	-2.420274	0.046553
C	1.120092	-2.107772	-0.424450
C	-3.906338	-0.975978	0.424127
C	3.148706	-0.256880	-0.797078
C	-2.163682	-1.750685	-1.020054
C	1.023922	-0.841575	0.142009
C	-2.171755	-2.374220	1.298941
C	2.242933	-2.436642	-1.177271
C	-3.324748	-1.021643	-0.835731
C	2.036050	0.084896	-0.047271
C	-3.338495	-1.651476	1.490982
C	3.263016	-1.517643	-1.358066
C	-6.173908	2.277610	-1.971595
C	-6.563248	1.903674	2.506684
C	5.840895	1.515943	2.301564
C	6.976023	1.677524	-2.144624
H	-1.707770	-1.796961	-1.999907
H	0.157779	-0.567491	0.729059
H	-1.715055	-2.894707	2.129990
H	2.322009	-3.415148	-1.633401
H	-3.783789	-0.512857	-1.672351
H	1.959179	1.073965	0.383932
H	-3.805371	-1.607708	2.465798
H	4.135911	-1.776751	-1.940862
H	-6.431850	1.931576	-2.969337
H	-5.292140	2.917535	-2.024737
H	-7.009592	2.848890	-1.565931
H	-6.266833	1.050187	3.118351
H	-5.855937	2.719259	2.663021
H	-7.558171	2.224152	2.805020
H	5.228262	1.901336	3.112619
H	6.203081	0.520464	2.560279
H	6.693458	2.179751	2.152089
H	7.676569	0.852064	-2.009762
H	6.307303	1.448103	-2.975672
H	7.527400	2.585733	-2.374942

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	1.771309
S1	C12	1.768325
S2	P4	1.908301
S3	P5	1.912247
P4	O9	1.595771
P4	O8	1.596305
P4	O6	1.616245
P5	O7	1.613367
P5	O10	1.593773
P5	O11	1.596508
O6	C14	1.370358
O7	C15	1.378242
O8	C24	1.424449
O9	C25	1.421977
O10	C26	1.422758
O11	C27	1.421727
C12	C16	1.391145
C12	C18	1.389060
C13	C17	1.390460
C13	C19	1.391282
C14	C22	1.384530
C14	C20	1.388371
C15	C23	1.384665
C15	C21	1.384567
C16	H28	1.081716
C16	C20	1.383312
C17	C21	1.385128
C17	H29	1.081644
C18	C22	1.385829
C18	H30	1.081723
C19	H31	1.082489
C19	C23	1.384852
C20	H32	1.081441
C21	H33	1.081713
C22	H34	1.081737
C23	H35	1.081080
C24	H37	1.090799
C24	H38	1.090547
C24	H36	1.087089
C25	H39	1.091072
C25	H40	1.090830
C25	H41	1.087006
C26	H42	1.087041
C26	H44	1.090801
C26	H43	1.090454
C27	H47	1.087155
C27	H45	1.091026
C27	H46	1.091083

Total SCF energy

	Value	Units
Total Energy	-2950.71162999	Eh
Nuclear Repulsion	3286.93427663	Eh
Electronic Energy	-6237.64590663	Eh
One Electron Energy	-10604.56241616	Eh
Two Electron Energy	4366.91650953	Eh
Potential Energy	-5893.35078292	Eh
Kinetic Energy	2942.63915293	Eh
Virial Ratio	2.00274328
Dispersion correction	-0.022951501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60370	0.67834	-0.92535
y	9.32923	-8.25085	1.07837
z	1.03903	-0.97333	0.06570
μ [Debye]			3.61568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71162999	Eh
Final Single Point Energy	-2950.73458149
Nuclear Repulsion	3286.93427663	Eh
Dispersion correction	-0.022951501	Eh

Report data

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