Temephos_CONF609_water

Title:	Temephos_CONF609_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392001
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_CONF609_water
S	-0.155042	-3.318164	-0.359227
S	-5.087937	1.596363	-1.494831
S	7.146334	1.451917	-0.809185
P	-5.466969	1.228604	0.345909
P	5.483090	0.743998	-0.183997
O	-4.250850	0.639300	1.232148
O	4.901367	-0.367989	-1.200514
O	-6.595686	0.156172	0.672607
O	-5.910578	2.455535	1.257877
O	5.489826	0.072561	1.264309
O	4.231708	1.720374	-0.066726
C	-1.342624	-2.081912	0.073819
C	1.327312	-2.379657	-0.576994
C	-3.316038	-0.275604	0.801755
C	3.704919	-1.027925	-0.962365
C	-2.653320	-2.263274	-0.351980
C	1.367597	-1.261486	-1.406834
C	-1.029111	-0.988315	0.876610
C	2.488661	-2.819921	0.045285
C	-3.648262	-1.372480	0.023481
C	2.552693	-0.569835	-1.583759
C	-2.009283	-0.074461	1.221248
C	3.687933	-2.151219	-0.156275
C	-7.856707	0.180950	-0.010159
C	-5.313973	3.750175	1.099708
C	6.597813	-0.725700	1.702205
C	4.291439	2.890096	0.761166
H	-2.915328	-3.103414	-0.982139
H	0.472885	-0.916653	-1.908516
H	-0.018233	-0.833581	1.230058
H	2.466442	-3.684388	0.695656
H	-4.664221	-1.555314	-0.299214
H	2.584575	0.302060	-2.223694
H	-1.760964	0.782481	1.833904
H	4.593767	-2.510526	0.314133
H	-8.377254	1.123806	0.155349
H	-8.446901	-0.630707	0.405646
H	-7.723006	0.019581	-1.079169
H	-5.789523	4.399770	1.829109
H	-4.242248	3.717423	1.294698
H	-5.491047	4.140300	0.098255
H	6.315296	-1.144737	2.664017
H	6.806040	-1.538467	1.006551
H	7.490052	-0.112097	1.820925
H	5.170314	3.491730	0.528155
H	3.396586	3.468388	0.549655
H	4.304554	2.618722	1.816055

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	C12	1.768106
S1	C13	1.767934
S2	P4	1.915003
S3	P5	1.912692
P4	O8	1.590863
P4	O6	1.616058
P4	O9	1.591802
P5	O7	1.615000
P5	O11	1.591546
P5	O10	1.596391
O6	C14	1.377012
O7	C15	1.386982
O8	C24	1.434210
O9	C25	1.434241
O10	C26	1.434088
O11	C27	1.434302
C12	C18	1.392379
C12	C16	1.390008
C13	C19	1.389171
C13	C17	1.393041
C14	C20	1.385359
C14	C22	1.387098
C15	C21	1.386940
C15	C23	1.382700
C16	C20	1.387225
C16	H28	1.082397
C17	C21	1.383523
C17	H29	1.082176
C18	H30	1.082009
C18	C22	1.383706
C19	H31	1.082026
C19	C23	1.387819
C20	H32	1.081542
C21	H33	1.082005
C22	H34	1.082294
C23	H35	1.082091
C24	H36	1.089651
C24	H38	1.089357
C24	H37	1.086283
C25	H39	1.086346
C25	H40	1.089811
C25	H41	1.089248
C26	H42	1.086504
C26	H43	1.089901
C26	H44	1.089355
C27	H45	1.090266
C27	H47	1.089315
C27	H46	1.086241

Solvation input


CPCM Dielectric	-0.03845621Eh
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	-2950.72143838	Eh
Nuclear Repulsion	3285.97278082	Eh
Electronic Energy	-6236.69421920	Eh
One Electron Energy	-10603.05298539	Eh
Two Electron Energy	4366.35876619	Eh
Potential Energy	-5893.28653907	Eh
Kinetic Energy	2942.56510068	Eh
Virial Ratio	2.00277185
Dispersion correction	-0.023486920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84838	4.46199	-1.38639
y	5.80894	-5.38692	0.42201
z	9.17277	-6.97516	2.19760
μ [Debye]			6.69109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72143838	Eh
Final Single Point Energy	-2950.7449253
CPCM Dielectric	-0.03845621	Eh
Nuclear Repulsion	3285.97278082	Eh
Dispersion correction	-0.023486920	Eh

Report data

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