Temephos_CONF241_water

Title:	Temephos_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392146
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_CONF241_water
S	0.053939	-2.450761	1.002564
S	-6.581025	-0.820676	1.256809
S	6.676737	-0.999179	-0.366471
P	-6.086585	0.629257	0.105843
P	6.069523	0.816180	-0.432472
O	-4.800477	0.382058	-0.842470
O	4.497688	1.038330	-0.742810
O	-5.682740	2.009383	0.790298
O	-7.156920	1.103561	-0.973306
O	6.221267	1.704283	0.880267
O	6.718523	1.757783	-1.539608
C	-1.370100	-1.566715	0.431107
C	1.368875	-1.384163	0.484520
C	-3.671400	-0.271402	-0.383714
C	3.492132	0.206631	-0.301965
C	-2.399980	-2.283802	-0.167571
C	1.498928	-1.001035	-0.848174
C	-1.501816	-0.193361	0.618679
C	2.313595	-0.969783	1.414289
C	-3.561368	-1.638359	-0.565493
C	2.556977	-0.202318	-1.241895
C	-2.651292	0.458930	0.206147
C	3.383523	-0.175951	1.024603
C	-6.418314	2.505212	1.917631
C	-7.954604	0.146557	-1.683000
C	7.458868	1.734976	1.605474
C	7.015055	1.257967	-2.850290
H	-2.301695	-3.349124	-0.331042
H	0.777299	-1.327616	-1.585439
H	-0.709824	0.376037	1.087383
H	2.217427	-1.252253	2.454266
H	-4.360990	-2.194640	-1.035921
H	2.660571	0.097547	-2.276569
H	-2.747918	1.528404	0.340378
H	4.097376	0.155843	1.766624
H	-5.945253	3.439018	2.208231
H	-6.374749	1.803625	2.749923
H	-7.458950	2.696200	1.656367
H	-8.591844	0.713893	-2.355769
H	-7.332881	-0.532199	-2.267229
H	-8.574853	-0.428787	-0.996475
H	8.270540	2.113479	0.984600
H	7.307799	2.407936	2.444739
H	7.716456	0.744456	1.979211
H	7.398091	2.099147	-3.421625
H	7.772846	0.476761	-2.805485
H	6.121290	0.871048	-3.339691

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	1.770609
S1	C12	1.770872
S2	P4	1.916116
S3	P5	1.915357
P4	O6	1.616935
P4	O9	1.592214
P4	O8	1.592582
P5	O10	1.592180
P5	O11	1.591718
P5	O7	1.617506
O6	C14	1.382853
O7	C15	1.377393
O8	C24	1.434502
O9	C25	1.433814
O10	C26	1.434756
O11	C27	1.433748
C12	C18	1.392348
C12	C16	1.390425
C13	C19	1.388768
C13	C17	1.392758
C14	C20	1.383373
C14	C22	1.386341
C15	C23	1.384900
C15	C21	1.387524
C16	H28	1.082263
C16	C20	1.386997
C17	C21	1.382907
C17	H29	1.082111
C18	H30	1.082196
C18	C22	1.384544
C19	C23	1.388082
C19	H31	1.081938
C20	H32	1.081733
C21	H33	1.082220
C22	H34	1.082187
C23	H35	1.081790
C24	H37	1.089418
C24	H38	1.089797
C24	H36	1.086383
C25	H40	1.090217
C25	H41	1.089516
C25	H39	1.086537
C26	H42	1.089752
C26	H44	1.089569
C26	H43	1.086307
C27	H46	1.089283
C27	H45	1.086611
C27	H47	1.089970

Solvation input


CPCM Dielectric	-0.03612485Eh
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	-2950.72161362	Eh
Nuclear Repulsion	3234.46137382	Eh
Electronic Energy	-6185.18298744	Eh
One Electron Energy	-10500.82615716	Eh
Two Electron Energy	4315.64316972	Eh
Potential Energy	-5893.28692433	Eh
Kinetic Energy	2942.56531071	Eh
Virial Ratio	2.00277183
Dispersion correction	-0.022989222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10987	-0.00452	0.10535
y	8.53490	-6.61997	1.91493
z	-2.55057	1.71680	-0.83376
μ [Debye]			5.31548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72161362	Eh
Final Single Point Energy	-2950.74460284
CPCM Dielectric	-0.03612485	Eh
Nuclear Repulsion	3234.46137382	Eh
Dispersion correction	-0.022989222	Eh

Report data

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