Temephos_CONF514_water

Title:	Temephos_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392054
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_CONF514_water
S	-0.049554	-3.360785	-0.012735
S	-6.346502	2.473725	1.617371
S	3.949633	2.099037	-1.627957
P	-5.466461	0.914190	0.943279
P	5.345681	1.044155	-0.848690
O	-3.967527	0.797330	1.527817
O	5.092680	-0.551549	-0.795675
O	-5.342553	0.777450	-0.641869
O	-6.055392	-0.514775	1.327929
O	6.777419	1.089681	-1.544370
O	5.723663	1.329684	0.671518
C	-1.201711	-2.092684	0.434248
C	1.442374	-2.435505	-0.248258
C	-3.079573	-0.190584	1.131652
C	3.855762	-1.131782	-0.607787
C	-2.034228	-2.302189	1.527278
C	2.175527	-2.632286	-1.411891
C	-1.320933	-0.923932	-0.312950
C	1.925825	-1.575036	0.734035
C	-2.987445	-1.355066	1.872337
C	3.387710	-1.982395	-1.592931
C	-2.253831	0.035168	0.040879
C	3.126727	-0.911326	0.552667
C	-5.070632	1.914037	-1.471204
C	-7.420032	-0.838690	1.027506
C	6.899883	1.055737	-2.972420
C	5.878778	2.675917	1.141749
H	-1.939295	-3.200595	2.122753
H	1.803192	-3.287547	-2.188259
H	-0.682925	-0.753368	-1.170262
H	1.369103	-1.419349	1.648952
H	-3.626903	-1.512934	2.730509
H	3.961280	-2.136633	-2.497462
H	-2.331355	0.953527	-0.526806
H	3.500826	-0.255952	1.328456
H	-4.143748	2.407160	-1.182537
H	-5.890429	2.629276	-1.428253
H	-4.972712	1.538366	-2.484937
H	-7.625754	-1.793807	1.501460
H	-8.098561	-0.085890	1.429230
H	-7.571539	-0.929639	-0.047204
H	7.960480	1.131734	-3.194388
H	6.514599	0.120492	-3.378511
H	6.375200	1.894230	-3.429206
H	4.967972	3.251719	0.982708
H	6.082074	2.610363	2.206747
H	6.713756	3.170607	0.646413

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	1.771289
S1	C12	1.770689
S2	P4	1.913380
S3	P5	1.915459
P4	O6	1.613116
P4	O8	1.595853
P4	O9	1.592714
P5	O11	1.592303
P5	O10	1.592456
P5	O7	1.616506
O6	C14	1.386140
O7	C15	1.379108
O8	C24	1.433027
O9	C25	1.434370
O10	C26	1.433693
O11	C27	1.434406
C12	C18	1.392300
C12	C16	1.389853
C13	C19	1.392491
C13	C17	1.389344
C14	C22	1.386578
C14	C20	1.383156
C15	C23	1.388073
C15	C21	1.383157
C16	C20	1.387347
C16	H28	1.082006
C17	C21	1.387271
C17	H29	1.082011
C18	H30	1.082188
C18	C22	1.383968
C19	C23	1.384042
C19	H31	1.082243
C20	H32	1.081799
C21	H33	1.082104
C22	H34	1.082432
C23	H35	1.082272
C24	H36	1.088859
C24	H38	1.085528
C24	H37	1.088797
C25	H41	1.089141
C25	H39	1.085911
C25	H40	1.090180
C26	H43	1.089971
C26	H42	1.086237
C26	H44	1.089503
C27	H47	1.089617
C27	H46	1.086208
C27	H45	1.089224

Solvation input


CPCM Dielectric	-0.03814554Eh
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	-2950.72190053	Eh
Nuclear Repulsion	3284.82157076	Eh
Electronic Energy	-6235.54347129	Eh
One Electron Energy	-10601.04745815	Eh
Two Electron Energy	4365.50398686	Eh
Potential Energy	-5893.28732266	Eh
Kinetic Energy	2942.56542214	Eh
Virial Ratio	2.00277189
Dispersion correction	-0.023569773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.58403	-1.45104	1.13299
y	2.38445	-2.84034	-0.45589
z	-6.65282	5.25794	-1.39487
μ [Debye]			4.71239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72190053	Eh
Final Single Point Energy	-2950.7454703
CPCM Dielectric	-0.03814554	Eh
Nuclear Repulsion	3284.82157076	Eh
Dispersion correction	-0.023569773	Eh

Report data

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