Temephos_CONF199_water

Title:	Temephos_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392172
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_CONF199_water
S	-0.105048	-3.076517	-0.017741
S	-5.518543	1.104206	-1.990716
S	6.009716	-0.043674	1.786177
P	-5.820731	0.907676	-0.108126
P	5.751057	0.850451	0.112142
O	-4.513366	0.777964	0.832229
O	4.775833	0.129053	-0.959869
O	-6.653917	-0.364450	0.360102
O	-6.570978	2.098833	0.635755
O	5.103524	2.305098	0.135078
O	7.041780	1.084573	-0.789559
C	-1.398552	-1.888279	0.201149
C	1.325487	-2.067206	-0.272905
C	-3.501941	-0.130713	0.578662
C	3.637125	-0.588400	-0.674479
C	-2.445470	-2.221758	1.055095
C	1.641764	-1.013230	0.579095
C	-1.423111	-0.671688	-0.475374
C	2.181611	-2.377952	-1.322699
C	-3.509784	-1.350302	1.232899
C	2.781283	-0.256051	0.368216
C	-2.467418	0.215562	-0.275854
C	3.348087	-1.652544	-1.513045
C	-7.797188	-0.812283	-0.381948
C	-6.236908	3.465435	0.358766
C	5.522413	3.282512	1.098039
C	8.036124	0.058412	-0.927493
H	-2.435258	-3.159168	1.596477
H	0.991157	-0.762027	1.406401
H	-0.625349	-0.400374	-1.153676
H	1.944646	-3.186872	-2.001389
H	-4.316982	-1.608816	1.905607
H	2.983617	0.580521	1.022942
H	-2.471634	1.171698	-0.781405
H	4.016580	-1.901477	-2.326826
H	-8.560784	-0.036891	-0.437269
H	-8.195485	-1.668486	0.155279
H	-7.511997	-1.116547	-1.388088
H	-6.872043	4.074066	0.996377
H	-5.192591	3.672748	0.592642
H	-6.432104	3.710724	-0.684681
H	6.572121	3.542037	0.963860
H	4.910694	4.163851	0.926944
H	5.361397	2.922559	2.113656
H	8.513950	-0.149559	0.029015
H	7.606259	-0.859688	-1.328095
H	8.776285	0.439046	-1.625733

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	1.769251
S1	C12	1.770021
S2	P4	1.916791
S3	P5	1.915400
P4	O6	1.615641
P4	O9	1.592195
P4	O8	1.591145
P5	O10	1.592427
P5	O11	1.591805
P5	O7	1.618853
O6	C14	1.383102
O7	C15	1.375806
O8	C24	1.434664
O9	C25	1.433850
O10	C26	1.434608
O11	C27	1.435532
C12	C16	1.391571
C12	C18	1.392257
C13	C17	1.391690
C13	C19	1.389813
C14	C22	1.385764
C14	C20	1.384010
C15	C21	1.389293
C15	C23	1.385330
C16	C20	1.387016
C16	H28	1.082560
C17	C21	1.384303
C17	H29	1.082048
C18	H30	1.081725
C18	C22	1.384774
C19	C23	1.386764
C19	H31	1.082185
C20	H32	1.082097
C21	H33	1.081415
C22	H34	1.081571
C23	H35	1.082169
C24	H38	1.089141
C24	H37	1.086433
C24	H36	1.089666
C25	H40	1.090080
C25	H39	1.086451
C25	H41	1.089518
C26	H44	1.089482
C26	H42	1.089607
C26	H43	1.086385
C27	H47	1.086398
C27	H46	1.090034
C27	H45	1.089255

Solvation input


CPCM Dielectric	-0.03495940Eh
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	-2950.72050061	Eh
Nuclear Repulsion	3250.48365524	Eh
Electronic Energy	-6201.20415585	Eh
One Electron Energy	-10532.80445083	Eh
Two Electron Energy	4331.60029497	Eh
Potential Energy	-5893.26328916	Eh
Kinetic Energy	2942.54278855	Eh
Virial Ratio	2.00277913
Dispersion correction	-0.022761107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56837	0.66115	0.09278
y	7.43475	-6.21457	1.22018
z	0.28279	-0.19440	0.08839
μ [Debye]			3.11850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72050061	Eh
Final Single Point Energy	-2950.74326172
CPCM Dielectric	-0.0349594	Eh
Nuclear Repulsion	3250.48365524	Eh
Dispersion correction	-0.022761107	Eh

Report data

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