Temephos_CONF164_water

Title:	Temephos_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392187
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_CONF164_water
S	0.086926	-3.757599	0.072765
S	-4.455619	1.080754	-1.845299
S	3.241991	2.152495	0.741331
P	-4.759757	1.143153	0.045843
P	4.813293	1.314410	0.033518
O	-4.634317	-0.267430	0.835733
O	4.570549	-0.009976	-0.864762
O	-6.197785	1.610795	0.540595
O	-3.799071	2.069068	0.913235
O	5.728611	2.178635	-0.942660
O	5.884378	0.764831	1.075699
C	-1.305039	-2.681623	0.291699
C	1.399004	-2.592328	-0.186829
C	-3.519779	-1.068236	0.649767
C	3.511070	-0.865235	-0.620379
C	-2.447868	-2.886887	-0.472378
C	1.270837	-1.548858	-1.100706
C	-1.285910	-1.673478	1.251814
C	2.595604	-2.768279	0.497985
C	-3.563648	-2.081291	-0.291578
C	2.322531	-0.673877	-1.307914
C	-2.388385	-0.854850	1.424135
C	3.661258	-1.905880	0.277925
C	-7.381962	1.199686	-0.157928
C	-3.169815	3.229601	0.353785
C	5.136275	2.958648	-1.989276
C	6.265097	1.558202	2.208432
H	-2.470675	-3.665313	-1.223762
H	0.347658	-1.409290	-1.647908
H	-0.407728	-1.518943	1.864994
H	2.701960	-3.570733	1.216160
H	-4.453037	-2.236912	-0.887429
H	2.225351	0.142508	-2.011457
H	-2.373480	-0.072271	2.170938
H	4.594152	-2.042571	0.809162
H	-7.481082	0.114223	-0.167613
H	-7.377873	1.574347	-1.180966
H	-8.221998	1.629632	0.380370
H	-2.523995	2.957631	-0.479779
H	-3.906902	3.959934	0.022070
H	-2.568488	3.663218	1.148088
H	5.955517	3.403429	-2.547437
H	4.543779	2.337343	-2.661478
H	4.508792	3.748850	-1.578277
H	6.998928	0.977481	2.760019
H	6.715097	2.501017	1.897889
H	5.406537	1.757815	2.848642

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	1.773921
S1	C12	1.772914
S2	P4	1.916458
S3	P5	1.916344
P4	O9	1.591416
P4	O8	1.591035
P4	O6	1.621544
P5	O11	1.592294
P5	O10	1.592989
P5	O7	1.618589
O6	C14	1.384944
O7	C15	1.383361
O8	C24	1.434998
O9	C25	1.433801
O10	C26	1.433418
O11	C27	1.434388
C12	C16	1.389966
C12	C18	1.392316
C13	C19	1.389885
C13	C17	1.392992
C14	C22	1.387527
C14	C20	1.383595
C15	C23	1.382913
C15	C21	1.386343
C16	H28	1.082148
C16	C20	1.388034
C17	H29	1.082205
C17	C21	1.383686
C18	H30	1.082162
C18	C22	1.383943
C19	H31	1.082136
C19	C23	1.388444
C20	H32	1.081790
C21	H33	1.082082
C22	H34	1.081835
C23	H35	1.082215
C24	H36	1.090022
C24	H37	1.089493
C24	H38	1.086406
C25	H41	1.086524
C25	H40	1.089366
C25	H39	1.088981
C26	H42	1.086523
C26	H44	1.089529
C26	H43	1.090379
C27	H46	1.089879
C27	H45	1.086275
C27	H47	1.089422

Solvation input


CPCM Dielectric	-0.03468941Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72110538	Eh
Nuclear Repulsion	3357.83463448	Eh
Electronic Energy	-6308.55573986	Eh
One Electron Energy	-10747.73857269	Eh
Two Electron Energy	4439.18283283	Eh
Potential Energy	-5893.27117999	Eh
Kinetic Energy	2942.55007461	Eh
Virial Ratio	2.00277685
Dispersion correction	-0.023679217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87214	-1.42089	0.45125
y	10.43878	-9.18036	1.25842
z	0.48653	-0.30953	0.17700
μ [Debye]			3.42774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72110538	Eh
Final Single Point Energy	-2950.7447846
CPCM Dielectric	-0.03468941	Eh
Nuclear Repulsion	3357.83463448	Eh
Dispersion correction	-0.023679217	Eh

Report data

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