Temephos_CONF504_gas

Title:	Temephos_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392647
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_CONF504_gas
S	0.052465	-4.366238	-0.086107
S	-1.750009	1.898159	2.290823
S	1.742781	2.099561	-2.054887
P	-3.192918	1.373771	1.141213
P	3.190783	1.571694	-0.913606
O	-3.791244	-0.116407	1.342180
O	3.783444	0.082086	-1.192842
O	-2.892940	1.467611	-0.424620
O	-4.578222	2.132519	1.304821
O	4.536403	2.413270	-0.989004
O	2.928902	1.588558	0.652331
C	-1.217514	-3.213041	0.392201
C	1.275977	-3.130117	-0.469734
C	-2.968257	-1.177882	1.044471
C	2.971167	-1.004788	-0.972623
C	-1.230457	-2.689098	1.678734
C	1.288426	-2.527320	-1.721522
C	-2.136465	-2.758472	-0.544872
C	2.161747	-2.698877	0.509187
C	-2.099664	-1.663241	2.009238
C	2.129341	-1.456610	-1.976950
C	-3.014405	-1.735840	-0.223328
C	3.008828	-1.630827	0.263603
C	-1.572536	1.544746	-0.965112
C	-4.609186	3.547024	1.450239
C	5.103733	2.765247	-2.246227
C	1.619111	1.713277	1.213005
H	-0.532646	-3.061637	2.416558
H	0.613182	-2.876738	-2.491099
H	-2.143399	-3.183485	-1.539641
H	2.168814	-3.181897	1.477050
H	-2.092846	-1.225276	2.997733
H	2.121220	-0.961801	-2.938278
H	-3.716860	-1.358822	-0.954442
H	3.687550	-1.275974	1.027411
H	-1.029127	0.609843	-0.829425
H	-1.003994	2.354348	-0.511483
H	-1.685341	1.737615	-2.028562
H	-3.963073	3.875110	2.265405
H	-4.305115	4.045404	0.528526
H	-5.638537	3.813852	1.674521
H	5.894617	3.482199	-2.042332
H	5.531509	1.893161	-2.742424
H	4.360472	3.223273	-2.900571
H	1.754719	1.814086	2.286047
H	1.104044	2.592746	0.830836
H	1.014199	0.830137	1.011869

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	1.781052
S1	C12	1.780867
S2	P4	1.917960
S3	P5	1.917779
P4	O9	1.587934
P4	O8	1.597068
P4	O6	1.618336
P5	O10	1.588908
P5	O11	1.587774
P5	O7	1.627314
O6	C14	1.375743
O7	C15	1.374622
O8	C24	1.428828
O9	C25	1.422297
O10	C26	1.423503
O11	C27	1.430197
C12	C18	1.388960
C12	C16	1.389191
C13	C19	1.388828
C13	C17	1.389422
C14	C20	1.385930
C14	C22	1.385915
C15	C23	1.386217
C15	C21	1.386177
C16	H28	1.081716
C16	C20	1.384607
C17	H29	1.081802
C17	C21	1.385208
C18	H30	1.081781
C18	C22	1.385621
C19	H31	1.081719
C19	C23	1.385131
C20	H32	1.081195
C21	H33	1.081228
C22	H34	1.081718
C23	H35	1.081659
C24	H36	1.089838
C24	H38	1.086669
C24	H37	1.088336
C25	H41	1.086767
C25	H39	1.090687
C25	H40	1.091053
C26	H42	1.086780
C26	H43	1.090751
C26	H44	1.091050
C27	H47	1.089179
C27	H45	1.086265
C27	H46	1.088491

Total SCF energy

	Value	Units
Total Energy	-2950.70620652	Eh
Nuclear Repulsion	3619.86804326	Eh
Electronic Energy	-6570.57424978	Eh
One Electron Energy	-11269.77615547	Eh
Two Electron Energy	4699.20190569	Eh
Potential Energy	-5893.37503821	Eh
Kinetic Energy	2942.66883170	Eh
Virial Ratio	2.00273132
Dispersion correction	-0.029964848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57626	-1.33529	0.24097
y	9.08982	-8.39384	0.69598
z	-3.00743	2.54601	-0.46142
μ [Debye]			2.20913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70620652	Eh
Final Single Point Energy	-2950.73617137
Nuclear Repulsion	3619.86804326	Eh
Dispersion correction	-0.029964848	Eh

Report data

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