tembotrione_CONF33_water

Title:	tembotrione_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376225
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF33_water
Cl	1.071815	-0.481416	-1.556804
S	-3.549537	1.878805	0.277988
F	-2.709778	-4.923819	-0.625835
F	-3.306847	-3.436668	0.814850
F	-1.231345	-3.947876	0.602100
O	5.216041	1.909261	-0.621411
O	1.734712	-0.117358	1.794804
O	2.918741	2.828943	-0.795388
O	-1.752845	-1.527732	-0.505981
O	-3.833073	3.066695	1.082250
O	-4.172880	1.797675	-1.042457
C	3.351283	0.827058	0.341953
C	4.985490	-1.494649	0.567396
C	5.655591	-0.128291	0.513002
C	3.677344	-1.404580	1.294714
C	4.702930	0.917065	0.049509
C	2.920971	-0.309919	1.168937
C	2.483462	1.827982	-0.196566
C	0.994496	1.750369	-0.075138
C	-1.155227	0.740509	-0.639363
C	-1.768923	1.761560	0.094888
C	0.238437	0.756768	-0.685453
C	0.342665	2.766061	0.603423
C	-1.035535	2.764784	0.708632
C	-1.891540	-0.380368	-1.320740
C	-3.997145	0.463281	1.245989
C	-2.212740	-2.689332	-1.143956
C	-2.363562	-3.751396	-0.082204
H	5.650954	-2.197328	1.067499
H	4.846021	-1.875936	-0.450834
H	6.537371	-0.133708	-0.128240
H	5.990633	0.162399	1.516261
H	3.352540	-2.227926	1.920829
H	0.913405	3.554780	1.075097
H	-1.521657	3.549183	1.269503
H	-2.945066	-0.152107	-1.483497
H	-1.461441	-0.546456	-2.314574
H	-3.745026	-0.463757	0.737631
H	-5.075320	0.512213	1.400869
H	-3.484080	0.514183	2.204393
H	-3.185775	-2.540247	-1.626987
H	-1.509368	-3.038582	-1.909966
H	4.462524	2.537711	-0.838257
H	1.483156	-0.921627	2.266683

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728257
S2	O10	1.462297
S2	C21	1.793839
S2	O11	1.462434
S2	C26	1.772311
F3	C28	1.337900
F4	C28	1.339233
F5	C28	1.337457
O6	C16	1.303023
O6	H43	1.004868
O7	C17	1.354991
O7	H44	0.965815
O8	C18	1.244981
O9	C25	1.414041
O9	C27	1.402794
C12	C16	1.385848
C12	C18	1.430023
C12	C17	1.470302
C13	H29	1.089359
C13	C14	1.522803
C13	H30	1.096186
C13	C15	1.499450
C14	H31	1.090301
C14	C16	1.488341
C14	H32	1.096942
C15	H33	1.084166
C15	C17	1.336489
C18	C19	1.495924
C19	C22	1.389731
C19	C23	1.384543
C20	C22	1.394521
C20	C21	1.399390
C20	C25	1.504260
C21	C24	1.386001
C23	H34	1.081803
C23	C24	1.382210
C24	H35	1.079895
C25	H36	1.090188
C25	H37	1.095571
C26	H40	1.088285
C26	H39	1.090341
C26	H38	1.086918
C27	H41	1.096514
C27	H42	1.097032
C27	C28	1.509319

Solvation input


CPCM Dielectric	-0.05296788Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90347636	Eh
Nuclear Repulsion	3239.56005690	Eh
Electronic Energy	-5506.46353326	Eh
One Electron Energy	-9565.62323006	Eh
Two Electron Energy	4059.15969681	Eh
Potential Energy	-4526.79456159	Eh
Kinetic Energy	2259.89108524	Eh
Virial Ratio	2.00310298
Dispersion correction	-0.025803466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60008	-14.05229	1.54779
y	9.38609	-12.00379	-2.61770
z	5.72666	-4.90472	0.82194
μ [Debye]			8.00711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90347636	Eh
Final Single Point Energy	-2266.92927982
CPCM Dielectric	-0.05296788	Eh
Nuclear Repulsion	3239.5600569	Eh
Dispersion correction	-0.025803466	Eh

Report data

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