Temephos_CONF713_water

Title:	Temephos_CONF713_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391952
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_CONF713_water
S	-0.026155	-3.194272	-0.242256
S	-4.290202	2.167016	2.283827
S	4.450003	1.554575	-2.434679
P	-5.440241	1.115489	1.178960
P	5.563751	0.812935	-1.062733
O	-4.766853	0.317677	-0.056354
O	4.798686	0.208497	0.225898
O	-6.511376	1.995787	0.408829
O	-6.225688	-0.085876	1.880466
O	6.492828	-0.418125	-1.455327
O	6.603457	1.789210	-0.355199
C	-1.410427	-2.099625	-0.155149
C	1.364660	-2.109689	-0.100980
C	-3.650987	-0.476910	-0.022122
C	3.656589	-0.563836	0.092129
C	-1.892237	-1.478748	-1.303944
C	1.266812	-0.734650	0.081199
C	-2.061213	-1.900740	1.055570
C	2.624035	-2.703438	-0.175441
C	-3.004835	-0.659672	-1.237615
C	2.414811	0.039658	0.171695
C	-3.185399	-1.092239	1.131548
C	3.770838	-1.933516	-0.081716
C	-7.444131	1.446783	-0.538976
C	-6.801158	0.077975	3.183857
C	7.285705	-0.399151	-2.649475
C	6.208284	3.096794	0.078121
H	-1.399157	-1.630639	-2.254837
H	0.303016	-0.248793	0.149260
H	-1.698480	-2.383017	1.953319
H	2.720702	-3.773766	-0.310785
H	-3.380891	-0.172796	-2.127940
H	2.335550	1.109635	0.311725
H	-3.678440	-0.972630	2.086060
H	4.743455	-2.404881	-0.133759
H	-7.866320	0.503143	-0.195869
H	-6.962301	1.304434	-1.504768
H	-8.244634	2.174296	-0.640949
H	-7.273714	-0.868075	3.433147
H	-6.032220	0.304742	3.921323
H	-7.553977	0.866111	3.187535
H	7.741318	-1.381709	-2.734729
H	6.668139	-0.210543	-3.527242
H	8.068479	0.356043	-2.584431
H	5.410297	3.042736	0.818933
H	7.084815	3.550838	0.531976
H	5.881814	3.704834	-0.764984

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	1.769363
S1	C12	1.766932
S2	P4	1.910243
S3	P5	1.916429
P4	O9	1.597597
P4	O8	1.585988
P4	O6	1.617392
P5	O11	1.592076
P5	O7	1.615933
P5	O10	1.591484
O6	C14	1.370291
O7	C15	1.385200
O8	C24	1.438670
O9	C25	1.434169
O10	C26	1.433528
O11	C27	1.433075
C12	C16	1.391890
C12	C18	1.388855
C13	C17	1.390502
C13	C19	1.394313
C14	C22	1.387932
C14	C20	1.388646
C15	C23	1.385387
C15	C21	1.382949
C16	H28	1.081849
C16	C20	1.383170
C17	H29	1.081477
C17	C21	1.387676
C18	C22	1.386810
C18	H30	1.081721
C19	H31	1.083173
C19	C23	1.384457
C20	H32	1.082195
C21	H33	1.082008
C22	H34	1.080967
C23	H35	1.082071
C24	H37	1.088659
C24	H38	1.086498
C24	H36	1.089230
C25	H40	1.089286
C25	H41	1.089912
C25	H39	1.086492
C26	H43	1.089695
C26	H42	1.086403
C26	H44	1.089626
C27	H46	1.086484
C27	H45	1.090187
C27	H47	1.089551

Solvation input


CPCM Dielectric	-0.03776371Eh
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	-2950.72117728	Eh
Nuclear Repulsion	3266.09147243	Eh
Electronic Energy	-6216.81264971	Eh
One Electron Energy	-10564.16901039	Eh
Two Electron Energy	4347.35636068	Eh
Potential Energy	-5893.27893372	Eh
Kinetic Energy	2942.55775644	Eh
Virial Ratio	2.00277426
Dispersion correction	-0.023256804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07994	1.70644	-1.37349
y	0.92237	-1.52846	-0.60609
z	-0.27557	0.27941	0.00385
μ [Debye]			3.81595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72117728	Eh
Final Single Point Energy	-2950.74443408
CPCM Dielectric	-0.03776371	Eh
Nuclear Repulsion	3266.09147243	Eh
Dispersion correction	-0.023256804	Eh

Report data

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