Temephos_CONF462_gas

Title:	Temephos_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392654
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_CONF462_gas
S	0.011688	-2.677930	-0.013602
S	-5.460083	0.751406	2.941091
S	5.403961	1.019210	-2.914311
P	-5.930861	0.671599	1.089982
P	5.917690	0.732030	-1.095160
O	-4.732363	0.847987	0.022212
O	4.758336	0.845784	0.023425
O	-6.950881	1.774421	0.553633
O	-6.600021	-0.676024	0.564094
O	6.542026	-0.687232	-0.725754
O	6.994170	1.741082	-0.489663
C	-1.369662	-1.574664	-0.000141
C	1.389652	-1.570197	-0.001823
C	-3.627322	0.026531	0.045094
C	3.647362	0.031957	-0.015270
C	-1.437909	-0.485107	0.863076
C	2.470013	-1.875388	0.817712
C	-2.444705	-1.856079	-0.834817
C	1.451489	-0.454412	-0.831344
C	-2.559699	0.324308	0.878570
C	3.608700	-1.085090	0.800324
C	-3.583502	-1.066050	-0.802664
C	2.572966	0.356195	-0.830135
C	-6.874032	3.125334	0.992608
C	-7.508390	-1.412776	1.374570
C	7.411796	-1.367683	-1.622976
C	6.955612	3.130906	-0.790465
H	-0.610825	-0.264417	1.524546
H	2.421563	-2.732793	1.476141
H	-2.391478	-2.693522	-1.518105
H	0.619847	-0.213726	-1.480070
H	-2.615182	1.173107	1.545962
H	4.452635	-1.321747	1.433918
H	-4.422223	-1.283171	-1.450005
H	2.622603	1.225653	-1.470861
H	-6.013955	3.631405	0.552195
H	-6.807347	3.185720	2.079660
H	-7.784301	3.616134	0.657512
H	-7.678532	-2.361005	0.870947
H	-7.093158	-1.596208	2.365923
H	-8.458725	-0.887244	1.475473
H	7.548405	-2.370234	-1.225747
H	6.979755	-1.427865	-2.622269
H	8.381358	-0.871523	-1.680567
H	6.116281	3.616860	-0.291157
H	7.884025	3.557596	-0.419422
H	6.880238	3.301381	-1.865101

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	1.768049
S1	C12	1.767910
S2	P4	1.911702
S3	P5	1.911989
P4	O6	1.614820
P4	O8	1.595095
P4	O9	1.593870
P5	O7	1.615015
P5	O11	1.594874
P5	O10	1.593914
O6	C14	1.377109
O7	C15	1.377706
O8	C24	1.422523
O9	C25	1.422958
O10	C26	1.422857
O11	C27	1.422526
C12	C18	1.389819
C12	C16	1.391738
C13	C17	1.389949
C13	C19	1.391727
C14	C20	1.386785
C14	C22	1.383599
C15	C23	1.386889
C15	C21	1.383648
C16	H28	1.081811
C16	C20	1.383404
C17	C21	1.386175
C17	H29	1.082137
C18	H30	1.082140
C18	C22	1.386376
C19	H31	1.081852
C19	C23	1.383761
C20	H32	1.081180
C21	H33	1.081515
C22	H34	1.081501
C23	H35	1.081180
C24	H37	1.090768
C24	H36	1.090781
C24	H38	1.087090
C25	H40	1.090342
C25	H41	1.090643
C25	H39	1.087071
C26	H44	1.090661
C26	H42	1.086997
C26	H43	1.090352
C27	H45	1.090842
C27	H46	1.087055
C27	H47	1.090681

Total SCF energy

	Value	Units
Total Energy	-2950.71163839	Eh
Nuclear Repulsion	3246.33219683	Eh
Electronic Energy	-6197.04383521	Eh
One Electron Energy	-10523.37271446	Eh
Two Electron Energy	4326.32887925	Eh
Potential Energy	-5893.36471956	Eh
Kinetic Energy	2942.65308117	Eh
Virial Ratio	2.00273853
Dispersion correction	-0.022636571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05654	-0.03724	0.01930
y	3.34422	-3.00970	0.33452
z	-0.03124	0.03505	0.00381
μ [Debye]			0.85175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71163839	Eh
Final Single Point Energy	-2950.73427496
Nuclear Repulsion	3246.33219683	Eh
Dispersion correction	-0.022636571	Eh

Report data

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