Temephos_CONF156_water

Title:	Temephos_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392196
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_CONF156_water
S	0.111982	-3.455956	0.328102
S	-4.067519	1.654277	-1.207789
S	4.669124	1.714490	1.698991
P	-5.252971	0.974696	0.133851
P	5.339460	1.206209	-0.017110
O	-5.044896	-0.579431	0.535400
O	4.253351	0.545061	-1.029103
O	-6.812297	0.996569	-0.186111
O	-5.212082	1.648076	1.576026
O	5.926597	2.340805	-0.966030
O	6.544343	0.175540	0.068225
C	-1.400447	-2.540213	0.376833
C	1.308647	-2.206315	-0.043212
C	-3.815805	-1.203366	0.484656
C	3.300505	-0.375860	-0.656386
C	-2.453492	-2.937302	-0.436766
C	2.597986	-2.378961	0.448461
C	-1.568014	-1.471402	1.253582
C	1.026140	-1.108697	-0.851205
C	-3.669046	-2.270230	-0.381442
C	3.601305	-1.475369	0.132161
C	-2.772079	-0.791775	1.302051
C	2.015594	-0.184714	-1.140865
C	-7.297974	0.661302	-1.492658
C	-5.227832	3.076619	1.712029
C	5.186941	3.540813	-1.226457
C	7.184267	-0.368913	-1.099409
H	-2.328946	-3.759614	-1.128326
H	2.834855	-3.221202	1.085854
H	-0.757990	-1.160773	1.900313
H	0.033188	-0.959210	-1.254117
H	-4.490260	-2.573935	-1.017016
H	4.601493	-1.647321	0.507136
H	-2.897403	0.034814	1.988931
H	1.791638	0.674494	-1.759603
H	-6.903774	1.346128	-2.242536
H	-8.379252	0.754880	-1.453409
H	-7.035535	-0.361943	-1.760389
H	-4.382384	3.527137	1.192859
H	-6.157110	3.497198	1.329397
H	-5.150128	3.287207	2.774731
H	4.256875	3.324003	-1.751362
H	4.967893	4.070927	-0.300219
H	5.816382	4.162544	-1.856355
H	7.792226	-1.201414	-0.756734
H	6.458021	-0.736627	-1.823828
H	7.826640	0.375392	-1.567975

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	1.769600
S1	C12	1.768729
S2	P4	1.914974
S3	P5	1.911204
P4	O9	1.592162
P4	O8	1.591965
P4	O6	1.618594
P5	O7	1.625078
P5	O10	1.591379
P5	O11	1.587861
O6	C14	1.379324
O7	C15	1.376564
O8	C24	1.433650
O9	C25	1.435089
O10	C26	1.433504
O11	C27	1.438507
C12	C18	1.392524
C12	C16	1.388714
C13	C17	1.390663
C13	C19	1.391915
C14	C22	1.388130
C14	C20	1.381978
C15	C23	1.386453
C15	C21	1.386076
C16	C20	1.387666
C16	H28	1.081649
C17	H29	1.082472
C17	C21	1.386785
C18	C22	1.383479
C18	H30	1.082077
C19	H31	1.081960
C19	C23	1.384437
C20	H32	1.081935
C21	H33	1.081919
C22	H34	1.082016
C23	H35	1.082234
C24	H36	1.089356
C24	H37	1.086029
C24	H38	1.089763
C25	H40	1.089427
C25	H39	1.089627
C25	H41	1.086150
C26	H44	1.086056
C26	H42	1.089750
C26	H43	1.089458
C27	H46	1.089692
C27	H45	1.086323
C27	H47	1.089122

Solvation input


CPCM Dielectric	-0.03814195Eh
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	-2950.72216323	Eh
Nuclear Repulsion	3303.63133734	Eh
Electronic Energy	-6254.35350057	Eh
One Electron Energy	-10639.02807931	Eh
Two Electron Energy	4384.67457875	Eh
Potential Energy	-5893.28264889	Eh
Kinetic Energy	2942.56048566	Eh
Virial Ratio	2.00277367
Dispersion correction	-0.023801925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86163	1.11081	-0.75082
y	6.55192	-6.06022	0.49170
z	-7.62229	5.75044	-1.87185
μ [Debye]			5.27649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72216323	Eh
Final Single Point Energy	-2950.74596515
CPCM Dielectric	-0.03814195	Eh
Nuclear Repulsion	3303.63133734	Eh
Dispersion correction	-0.023801925	Eh

Report data

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