Temephos_CONF36_water

Title:	Temephos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392117
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_CONF36_water
S	-0.007294	-3.047631	-0.215105
S	-5.106144	0.696752	2.921607
S	4.920296	1.238780	-2.725662
P	-5.778035	0.749803	1.128860
P	5.787627	0.846275	-1.063790
O	-4.705659	0.543091	-0.061830
O	4.841498	0.318084	0.135021
O	-6.464115	2.106370	0.656525
O	-6.863313	-0.335896	0.708115
O	6.899273	-0.293036	-1.054919
O	6.545890	2.040007	-0.332891
C	-1.373224	-1.926891	-0.136299
C	1.405678	-1.987556	-0.136685
C	-3.622872	-0.306186	-0.041504
C	3.717065	-0.462441	-0.005783
C	-2.530740	-2.364876	0.497784
C	1.496800	-0.931505	0.766777
C	-1.357478	-0.671561	-0.738474
C	2.487932	-2.279652	-0.958105
C	-3.665051	-1.566571	0.532631
C	2.640031	-0.154511	0.813742
C	-2.471269	0.146118	-0.669421
C	3.654760	-1.532197	-0.883608
C	-5.969909	3.378225	1.095652
C	-7.971895	-0.647245	1.562193
C	7.919112	-0.332013	-2.061091
C	5.994917	3.362443	-0.306698
H	-2.560347	-3.337130	0.972966
H	0.672976	-0.697158	1.427987
H	-0.475093	-0.315167	-1.252987
H	2.431632	-3.094893	-1.667889
H	-4.559873	-1.942955	1.009791
H	2.704111	0.679191	1.500866
H	-2.452319	1.129912	-1.120069
H	4.492996	-1.796469	-1.514272
H	-4.937784	3.532605	0.781528
H	-6.038547	3.468909	2.178908
H	-6.600815	4.130731	0.630745
H	-8.634780	0.210434	1.672968
H	-8.512298	-1.458508	1.082443
H	-7.629880	-0.973607	2.543968
H	7.482774	-0.388261	-3.058201
H	8.568861	0.540319	-1.995620
H	8.503933	-1.228425	-1.874558
H	5.871346	3.753397	-1.316046
H	5.036159	3.380476	0.211360
H	6.704855	3.981726	0.234477

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	1.768162
S1	C12	1.768625
S2	P4	1.915253
S3	P5	1.915239
P4	O6	1.615693
P4	O8	1.591879
P4	O9	1.591728
P5	O10	1.591812
P5	O11	1.591908
P5	O7	1.615950
O6	C14	1.376268
O7	C15	1.376007
O8	C24	1.433418
O9	C25	1.433646
O10	C26	1.433169
O11	C27	1.432862
C12	C18	1.392378
C12	C16	1.390588
C13	C19	1.389721
C13	C17	1.392764
C14	C22	1.387461
C14	C20	1.385634
C15	C23	1.385221
C15	C21	1.387964
C16	C20	1.387504
C16	H28	1.082567
C17	H29	1.082037
C17	C21	1.383077
C18	H30	1.081824
C18	C22	1.383437
C19	C23	1.387705
C19	H31	1.082396
C20	H32	1.081690
C21	H33	1.082268
C22	H34	1.082263
C23	H35	1.081765
C24	H36	1.089857
C24	H37	1.089210
C24	H38	1.086483
C25	H41	1.089664
C25	H40	1.086436
C25	H39	1.089633
C26	H42	1.089855
C26	H44	1.086446
C26	H43	1.089690
C27	H47	1.086459
C27	H46	1.089920
C27	H45	1.089449

Solvation input


CPCM Dielectric	-0.03536857Eh
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	-2950.72037638	Eh
Nuclear Repulsion	3243.83546459	Eh
Electronic Energy	-6194.55584096	Eh
One Electron Energy	-10519.42059116	Eh
Two Electron Energy	4324.86475020	Eh
Potential Energy	-5893.27448456	Eh
Kinetic Energy	2942.55410818	Eh
Virial Ratio	2.00277523
Dispersion correction	-0.022695035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02581	0.11554	0.08974
y	7.86950	-6.61530	1.25419
z	0.55964	-0.46602	0.09362
μ [Debye]			3.20490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72037638	Eh
Final Single Point Energy	-2950.74307141
CPCM Dielectric	-0.03536857	Eh
Nuclear Repulsion	3243.83546459	Eh
Dispersion correction	-0.022695035	Eh

Report data

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