Temephos_CONF192_water

Title:	Temephos_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392176
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_CONF192_water
S	0.047335	-2.460259	1.388342
S	-5.445428	2.255749	1.344486
S	6.809156	-1.067908	-0.342539
P	-6.006734	0.807015	0.220866
P	6.011567	0.618463	-0.772854
O	-4.866769	0.108408	-0.685308
O	4.433007	0.605226	-1.117637
O	-7.085921	1.134695	-0.902736
O	-6.642621	-0.465369	0.933336
O	6.059749	1.763014	0.331795
O	6.560583	1.383566	-2.056019
C	-1.392729	-1.643769	0.757865
C	1.364312	-1.546380	0.638546
C	-3.724099	-0.460632	-0.152772
C	3.465586	-0.143256	-0.491698
C	-2.529104	-2.415180	0.532805
C	1.476925	-1.453415	-0.746649
C	-1.437597	-0.271108	0.529849
C	2.322747	-0.949779	1.447092
C	-3.702550	-1.823117	0.091155
C	2.522504	-0.747640	-1.312378
C	-2.600427	0.321194	0.063774
C	3.384596	-0.252511	0.886665
C	-7.079500	2.379711	-1.613054
C	-7.555712	-0.322710	2.029437
C	7.263861	2.035035	1.062266
C	6.856673	0.676910	-3.267459
H	-2.505406	-3.485984	0.689807
H	0.745808	-1.926072	-1.389430
H	-0.566746	0.346516	0.705589
H	2.242077	-1.010290	2.524331
H	-4.579682	-2.429020	-0.094037
H	2.608792	-0.664880	-2.388032
H	-2.627738	1.384691	-0.132323
H	4.106142	0.225306	1.535716
H	-6.184606	2.476751	-2.227371
H	-7.143401	3.223056	-0.926272
H	-7.955752	2.372722	-2.255487
H	-7.812217	-1.328724	2.349628
H	-7.091410	0.212319	2.856970
H	-8.461920	0.197627	1.720152
H	7.611454	1.145946	1.587637
H	8.049533	2.399483	0.400858
H	7.017846	2.807209	1.785690
H	7.608312	-0.093429	-3.097175
H	5.958744	0.224160	-3.687773
H	7.247153	1.411515	-3.966337

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	1.769688
S1	C12	1.771424
S2	P4	1.917398
S3	P5	1.914462
P4	O8	1.592011
P4	O6	1.615154
P4	O9	1.590889
P5	O10	1.591404
P5	O11	1.591639
P5	O7	1.615829
O6	C14	1.383147
O7	C15	1.374019
O8	C24	1.433408
O9	C25	1.433710
O10	C26	1.434388
O11	C27	1.433394
C12	C16	1.391788
C12	C18	1.392193
C13	C19	1.388624
C13	C17	1.392871
C14	C20	1.384316
C14	C22	1.385923
C15	C23	1.385056
C15	C21	1.388596
C16	H28	1.082512
C16	C20	1.386567
C17	C21	1.382535
C17	H29	1.082176
C18	H30	1.082001
C18	C22	1.385720
C19	C23	1.388447
C19	H31	1.081949
C20	H32	1.082024
C21	H33	1.082278
C22	H34	1.081770
C23	H35	1.081760
C24	H36	1.089788
C24	H37	1.089488
C24	H38	1.086548
C25	H41	1.089780
C25	H39	1.086454
C25	H40	1.089332
C26	H43	1.089754
C26	H42	1.089640
C26	H44	1.086333
C27	H46	1.089919
C27	H47	1.086531
C27	H45	1.089670

Solvation input


CPCM Dielectric	-0.03502672Eh
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	-2950.72122790	Eh
Nuclear Repulsion	3230.33576268	Eh
Electronic Energy	-6181.05699057	Eh
One Electron Energy	-10492.52249578	Eh
Two Electron Energy	4311.46550521	Eh
Potential Energy	-5893.27190988	Eh
Kinetic Energy	2942.55068199	Eh
Virial Ratio	2.00277669
Dispersion correction	-0.022748412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78784	1.45836	-0.32949
y	5.71400	-4.82028	0.89372
z	-3.57067	2.52637	-1.04430
μ [Debye]			3.59271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7212279	Eh
Final Single Point Energy	-2950.74397631
CPCM Dielectric	-0.03502672	Eh
Nuclear Repulsion	3230.33576268	Eh
Dispersion correction	-0.022748412	Eh

Report data

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