Temephos_CONF388_water

Title:	Temephos_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392106
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_CONF388_water
S	0.148759	-3.193051	0.993204
S	-3.976604	2.077250	-0.363517
S	5.066590	1.855273	1.180801
P	-5.373276	0.893090	0.200370
P	5.418503	1.066747	-0.530497
O	-5.105683	-0.684959	-0.039561
O	4.142457	0.493931	-1.339056
O	-6.799626	1.051534	-0.486201
O	-5.754254	0.893612	1.745222
O	6.055967	2.003503	-1.647666
O	6.383061	-0.198088	-0.567143
C	-1.399381	-2.398619	0.670290
C	1.309401	-2.054450	0.293721
C	-3.865547	-1.243554	0.209309
C	3.220378	-0.355202	-0.754621
C	-2.303322	-2.245364	1.714117
C	2.416045	-2.572716	-0.369798
C	-1.745656	-1.982546	-0.613304
C	1.170456	-0.676140	0.434183
C	-3.547320	-1.673403	1.484860
C	3.384913	-1.722903	-0.882618
C	-2.972642	-1.385862	-0.842269
C	2.120643	0.177391	-0.100182
C	-6.929219	1.222056	-1.903191
C	-5.844387	2.113719	2.492954
C	5.598805	3.348903	-1.836401
C	7.604970	-0.222587	0.183053
H	-2.040609	-2.561079	2.715192
H	2.527213	-3.641602	-0.498193
H	-1.054691	-2.109574	-1.436443
H	0.318025	-0.258366	0.953455
H	-4.252734	-1.562442	2.297731
H	4.240907	-2.127758	-1.406117
H	-3.242574	-1.052688	-1.835547
H	2.005260	1.248886	-0.007083
H	-6.309456	2.045169	-2.258495
H	-7.973830	1.450900	-2.094905
H	-6.657761	0.307683	-2.430274
H	-5.964157	1.830250	3.534818
H	-4.938343	2.709054	2.383719
H	-6.706776	2.699662	2.176946
H	4.580252	3.362585	-2.223665
H	5.641702	3.912229	-0.904518
H	6.265500	3.804867	-2.562905
H	8.311309	0.513272	-0.200024
H	7.420056	-0.035296	1.240411
H	8.022713	-1.218069	0.062191

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	1.769966
S1	C12	1.769783
S2	P4	1.915958
S3	P5	1.916809
P4	O9	1.591136
P4	O8	1.590899
P4	O6	1.618460
P5	O7	1.615605
P5	O10	1.591207
P5	O11	1.591076
O6	C14	1.382715
O7	C15	1.383048
O8	C24	1.433085
O9	C25	1.433837
O10	C26	1.433429
O11	C27	1.434035
C12	C16	1.389306
C12	C18	1.393067
C13	C17	1.390510
C13	C19	1.392399
C14	C20	1.383137
C14	C22	1.386848
C15	C21	1.383496
C15	C23	1.386132
C16	H28	1.082056
C16	C20	1.388247
C17	C21	1.387037
C17	H29	1.082294
C18	C22	1.383456
C18	H30	1.082186
C19	H31	1.082043
C19	C23	1.384528
C20	H32	1.081980
C21	H33	1.081982
C22	H34	1.081882
C23	H35	1.081703
C24	H38	1.089763
C24	H37	1.086433
C24	H36	1.089891
C25	H40	1.089620
C25	H41	1.089452
C25	H39	1.086361
C26	H43	1.089762
C26	H44	1.086367
C26	H42	1.089776
C27	H46	1.089622
C27	H47	1.086325
C27	H45	1.089565

Solvation input


CPCM Dielectric	-0.03432355Eh
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	-2950.72176878	Eh
Nuclear Repulsion	3292.41884951	Eh
Electronic Energy	-6243.14061828	Eh
One Electron Energy	-10617.04446960	Eh
Two Electron Energy	4373.90385132	Eh
Potential Energy	-5893.29692557	Eh
Kinetic Energy	2942.57515680	Eh
Virial Ratio	2.00276853
Dispersion correction	-0.023162301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00884	-0.38995	-0.39880
y	6.63707	-6.15942	0.47764
z	-2.49987	1.72629	-0.77358
μ [Debye]			2.52344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72176878	Eh
Final Single Point Energy	-2950.74493108
CPCM Dielectric	-0.03432355	Eh
Nuclear Repulsion	3292.41884951	Eh
Dispersion correction	-0.023162301	Eh

Report data

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