Temephos_CONF88_gas

Title:	Temephos_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392617
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_CONF88_gas
S	0.018831	-4.019063	0.207337
S	-2.771478	2.110179	1.710165
S	3.465001	1.070520	-2.852009
P	-4.349001	1.385836	0.913459
P	4.315938	1.151566	-1.142573
O	-4.469981	-0.222818	0.862469
O	4.542825	-0.253209	-0.376773
O	-4.632790	1.750478	-0.613987
O	-5.746793	1.760979	1.586235
O	5.796822	1.741314	-1.097882
O	3.589694	1.992342	0.000016
C	-1.309301	-2.858403	0.382766
C	1.384523	-2.899681	0.052548
C	-3.404686	-1.069669	0.684416
C	3.496642	-1.137700	-0.233776
C	-2.214739	-3.010978	1.424507
C	2.236318	-3.002924	-1.039415
C	-1.473429	-1.810661	-0.517744
C	1.615602	-1.922812	1.016392
C	-3.265787	-2.119302	1.575174
C	3.299175	-2.123443	-1.184126
C	-2.512286	-0.911061	-0.366529
C	2.662503	-1.032017	0.869347
C	-4.513646	3.095718	-1.064364
C	-5.892260	1.776762	3.000667
C	6.750898	1.392447	-2.093610
C	2.916167	3.211877	-0.291200
H	-2.087915	-3.817169	2.134813
H	2.053815	-3.754899	-1.795428
H	-0.777425	-1.686725	-1.336540
H	0.959972	-1.843739	1.873240
H	-3.966777	-2.229462	2.391723
H	3.951413	-2.186195	-2.044173
H	-2.632716	-0.102836	-1.074949
H	2.837770	-0.262093	1.608071
H	-5.331083	3.708366	-0.682821
H	-4.565660	3.070191	-2.149658
H	-3.563018	3.532768	-0.756124
H	-5.873850	0.764890	3.408578
H	-5.105424	2.366263	3.473277
H	-6.859131	2.225845	3.213200
H	7.073192	0.356255	-1.982289
H	6.346181	1.535551	-3.096486
H	7.607280	2.046623	-1.951661
H	2.264158	3.105753	-1.158452
H	2.318182	3.456424	0.582736
H	3.630312	4.015356	-0.473940

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	1.772594
S1	C12	1.772524
S2	P4	1.909972
S3	P5	1.911239
P4	O9	1.595989
P4	O8	1.595804
P4	O6	1.614002
P5	O11	1.593689
P5	O10	1.594621
P5	O7	1.615958
O6	C14	1.372484
O7	C15	1.377415
O8	C24	1.423624
O9	C25	1.421980
O10	C26	1.422478
O11	C27	1.423275
C12	C18	1.391265
C12	C16	1.388640
C13	C19	1.391641
C13	C17	1.388739
C14	C20	1.383645
C14	C22	1.387811
C15	C23	1.387025
C15	C21	1.383419
C16	C20	1.386538
C16	H28	1.081926
C17	C21	1.387117
C17	H29	1.081818
C18	H30	1.081762
C18	C22	1.382523
C19	C23	1.382440
C19	H31	1.081800
C20	H32	1.081792
C21	H33	1.081218
C22	H34	1.081476
C23	H35	1.081302
C24	H37	1.086840
C24	H38	1.090742
C24	H36	1.090466
C25	H39	1.091153
C25	H41	1.087054
C25	H40	1.090863
C26	H42	1.090853
C26	H43	1.090887
C26	H44	1.086962
C27	H46	1.086809
C27	H47	1.090402
C27	H45	1.090185

Total SCF energy

	Value	Units
Total Energy	-2950.71120547	Eh
Nuclear Repulsion	3389.61410697	Eh
Electronic Energy	-6340.32531244	Eh
One Electron Energy	-10809.96523385	Eh
Two Electron Energy	4469.63992141	Eh
Potential Energy	-5893.36942110	Eh
Kinetic Energy	2942.65821563	Eh
Virial Ratio	2.00273664
Dispersion correction	-0.023671078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71595	1.41340	-0.30255
y	11.23024	-10.15325	1.07699
z	0.57291	-0.30416	0.26875
μ [Debye]			2.92437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71120547	Eh
Final Single Point Energy	-2950.73487655
Nuclear Repulsion	3389.61410697	Eh
Dispersion correction	-0.023671078	Eh

Report data

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