Temephos_CONF121_gas

Title:	Temephos_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392727
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_CONF121_gas
S	0.017104	-3.604455	-0.848250
S	-4.999784	1.515283	-1.449099
S	3.518169	2.197584	0.405878
P	-4.978224	1.226735	0.438654
P	4.993945	1.088608	-0.088933
O	-4.468555	-0.209010	0.966779
O	4.893148	-0.473694	0.309296
O	-6.379664	1.322433	1.195227
O	-4.064442	2.190018	1.322421
O	5.337436	0.976577	-1.642152
O	6.417491	1.448236	0.533893
C	-1.281724	-2.530027	-0.312387
C	1.455527	-2.645825	-0.479559
C	-3.402301	-0.928584	0.497865
C	3.749704	-1.191250	0.040899
C	-1.256931	-1.158833	-0.540926
C	1.629813	-2.033742	0.758574
C	-2.385093	-3.092232	0.318218
C	2.449054	-2.538202	-1.444219
C	-2.300136	-0.352774	-0.120001
C	2.765875	-1.288872	1.013075
C	-3.450452	-2.297552	0.705835
C	3.605371	-1.818699	-1.183226
C	-7.561872	0.785392	0.614039
C	-4.056100	3.594334	1.090393
C	5.240722	2.108416	-2.498635
C	6.539038	1.797545	1.907954
H	-0.409309	-0.704175	-1.036035
H	0.863731	-2.119847	1.517555
H	-2.412457	-4.155998	0.514964
H	2.312600	-3.003094	-2.411660
H	-2.242421	0.712719	-0.291308
H	2.894088	-0.788877	1.963283
H	-4.310969	-2.735565	1.193575
H	4.381339	-1.734164	-1.931728
H	-7.691384	1.131501	-0.412221
H	-8.394875	1.130558	1.221181
H	-7.542831	-0.305268	0.622680
H	-3.895612	3.820493	0.035260
H	-4.991829	4.050444	1.416090
H	-3.237685	4.003958	1.676798
H	6.040769	2.821647	-2.296164
H	5.341635	1.740242	-3.516394
H	4.278156	2.608099	-2.385836
H	6.363566	0.933022	2.550053
H	7.558103	2.146188	2.054964
H	5.840844	2.591120	2.177673

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	1.767474
S1	C12	1.768756
S2	P4	1.909800
S3	P5	1.911173
P4	O9	1.594978
P4	O8	1.595492
P4	O6	1.612465
P5	O11	1.594907
P5	O10	1.594687
P5	O7	1.615405
O6	C14	1.369147
O7	C15	1.376368
O8	C24	1.422606
O9	C25	1.423380
O10	C26	1.422665
O11	C27	1.422967
C12	C16	1.390330
C12	C18	1.389662
C13	C19	1.388974
C13	C17	1.392119
C14	C22	1.385512
C14	C20	1.388554
C15	C21	1.386570
C15	C23	1.383115
C16	H28	1.081809
C16	C20	1.383902
C17	C21	1.382114
C17	H29	1.081826
C18	C22	1.384469
C18	H30	1.082153
C19	C23	1.386676
C19	H31	1.081983
C20	H32	1.080718
C21	H33	1.081355
C22	H34	1.081774
C23	H35	1.081447
C24	H36	1.090768
C24	H37	1.087040
C24	H38	1.090860
C25	H40	1.090735
C25	H41	1.086953
C25	H39	1.090967
C26	H44	1.090385
C26	H42	1.090765
C26	H43	1.087000
C27	H45	1.091092
C27	H46	1.087041
C27	H47	1.090864

Total SCF energy

	Value	Units
Total Energy	-2950.71087781	Eh
Nuclear Repulsion	3324.33960575	Eh
Electronic Energy	-6275.05048356	Eh
One Electron Energy	-10679.34366636	Eh
Two Electron Energy	4404.29318280	Eh
Potential Energy	-5893.37201451	Eh
Kinetic Energy	2942.66113670	Eh
Virial Ratio	2.00273553
Dispersion correction	-0.023031985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64579	-0.36867	0.27712
y	9.09751	-8.36671	0.73080
z	2.27067	-1.74786	0.52281
μ [Debye]			2.39009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71087781	Eh
Final Single Point Energy	-2950.7339098
Nuclear Repulsion	3324.33960575	Eh
Dispersion correction	-0.023031985	Eh

Report data

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