Temephos_CONF636_water

Title:	Temephos_CONF636_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391986
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_CONF636_water
S	0.100176	-3.030844	0.202988
S	-6.470736	-0.825508	0.715474
S	5.421448	0.958424	2.070669
P	-5.789639	0.744461	-0.143646
P	5.637574	1.175422	0.182366
O	-4.201655	1.017010	0.001619
O	5.145046	-0.079478	-0.725592
O	-6.361637	2.149997	0.336178
O	-5.951997	0.849772	-1.723357
O	4.876375	2.448996	-0.382509
O	7.108991	1.363532	-0.397055
C	-1.177718	-1.809469	0.130861
C	1.566231	-2.072117	-0.053106
C	-3.234325	0.038407	0.031176
C	3.946583	-0.722121	-0.479592
C	-1.258011	-0.802086	1.089222
C	2.755853	-2.561688	0.480155
C	-2.140055	-1.888003	-0.867394
C	1.581009	-0.900872	-0.803940
C	-2.282338	0.126000	1.037521
C	3.948365	-1.889545	0.264704
C	-3.176773	-0.966701	-0.920221
C	2.769286	-0.217088	-1.007385
C	-6.618284	2.410582	1.722086
C	-7.186980	0.491209	-2.358175
C	4.942480	2.839178	-1.765844
C	8.160728	0.452744	-0.051570
H	-0.521448	-0.738730	1.879559
H	2.759117	-3.464651	1.077568
H	-2.081058	-2.661099	-1.621867
H	0.669792	-0.510007	-1.236836
H	-2.346714	0.912455	1.778145
H	4.871882	-2.273037	0.677706
H	-3.905000	-1.029900	-1.717784
H	2.773983	0.689901	-1.598374
H	-5.709994	2.317606	2.317590
H	-7.379613	1.734619	2.110019
H	-6.980657	3.433279	1.780925
H	-7.033668	0.620526	-3.425879
H	-7.442603	-0.548195	-2.153492
H	-8.000512	1.138295	-2.030662
H	5.869536	3.374255	-1.964270
H	4.863313	1.984805	-2.437101
H	4.099800	3.502096	-1.940558
H	9.078173	0.865537	-0.461324
H	8.259180	0.362066	1.030115
H	7.983516	-0.531033	-0.485395

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	1.770327
S1	C12	1.769173
S2	P4	1.914885
S3	P5	1.912979
P4	O8	1.591523
P4	O9	1.591520
P4	O6	1.617739
P5	O11	1.592539
P5	O10	1.587608
P5	O7	1.625345
O6	C14	1.376323
O7	C15	1.381962
O8	C24	1.433357
O9	C25	1.434135
O10	C26	1.438829
O11	C27	1.433543
C12	C16	1.392739
C12	C18	1.388803
C13	C17	1.392569
C13	C19	1.391325
C14	C20	1.388050
C14	C22	1.385175
C15	C21	1.384507
C15	C23	1.385515
C16	H28	1.082207
C16	C20	1.383207
C17	H29	1.082707
C17	C21	1.385742
C18	C22	1.387938
C18	H30	1.081845
C19	C23	1.385984
C19	H31	1.081892
C20	H32	1.082211
C21	H33	1.081906
C22	H34	1.081857
C23	H35	1.082552
C24	H36	1.090074
C24	H38	1.086593
C24	H37	1.089514
C25	H41	1.089871
C25	H39	1.086379
C25	H40	1.089770
C26	H43	1.089407
C26	H42	1.088629
C26	H44	1.086322
C27	H46	1.089935
C27	H45	1.086279
C27	H47	1.089691

Solvation input


CPCM Dielectric	-0.03950014Eh
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	-2950.72239487	Eh
Nuclear Repulsion	3264.53360844	Eh
Electronic Energy	-6215.25600330	Eh
One Electron Energy	-10560.64310058	Eh
Two Electron Energy	4345.38709727	Eh
Potential Energy	-5893.26764756	Eh
Kinetic Energy	2942.54525269	Eh
Virial Ratio	2.00277894
Dispersion correction	-0.023668063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19766	0.16760	-0.03006
y	6.72827	-5.60167	1.12661
z	-8.05187	5.78628	-2.26559
μ [Debye]			6.43183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72239487	Eh
Final Single Point Energy	-2950.74606293
CPCM Dielectric	-0.03950014	Eh
Nuclear Repulsion	3264.53360844	Eh
Dispersion correction	-0.023668063	Eh

Report data

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