tembotrione_CONF84_water

Title:	tembotrione_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376201
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_CONF84_water
Cl	1.087200	-1.272207	-1.042485
S	-3.060352	1.407265	1.405288
F	-3.905128	-3.205317	-0.430883
F	-4.019426	-3.968699	-2.441568
F	-4.658406	-1.954289	-2.005967
O	5.205928	1.328566	-1.619045
O	2.451073	-0.064825	1.951043
O	2.760867	1.649953	-1.775882
O	-2.063508	-1.138086	-1.457862
O	-3.365435	0.252821	2.251035
O	-3.186276	2.731923	2.010700
C	3.759136	0.821415	0.177476
C	6.111073	0.681979	1.821601
C	6.229886	0.439370	0.324350
C	4.777494	0.225097	2.328678
C	5.017548	0.899280	-0.405068
C	3.690641	0.307435	1.554779
C	2.639449	1.226650	-0.611388
C	1.241367	1.212733	-0.076598
C	-0.909539	0.093002	0.174138
C	-1.384789	1.260635	0.781810
C	0.411000	0.117771	-0.265977
C	0.734637	2.347101	0.529486
C	-0.580423	2.376021	0.956430
C	-1.738795	-1.136791	-0.077260
C	-4.087452	1.376613	-0.040435
C	-2.327460	-2.391188	-2.021511
C	-3.732952	-2.877672	-1.720862
H	6.269754	1.744663	2.038430
H	6.913106	0.146612	2.329091
H	6.320415	-0.636534	0.129594
H	7.117704	0.913930	-0.093679
H	4.694940	-0.148594	3.343295
H	1.367218	3.212401	0.675691
H	-0.963326	3.272400	1.421115
H	-1.161089	-2.027066	0.192514
H	-2.632701	-1.154214	0.541986
H	-3.801442	2.196360	-0.696434
H	-5.115713	1.513362	0.295509
H	-3.999926	0.429175	-0.565291
H	-2.228906	-2.286396	-3.103813
H	-1.614825	-3.156659	-1.692897
H	4.300436	1.561752	-1.993174
H	2.481041	-0.339211	2.876385

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	1.729812
S2	O11	1.461882
S2	O10	1.463251
S2	C21	1.793805
S2	C26	1.773694
F3	C28	1.342029
F4	C28	1.338590
F5	C28	1.338053
O6	H43	1.007107
O6	C16	1.301351
O7	H44	0.965631
O7	C17	1.353563
O8	C18	1.244980
O9	C25	1.418274
O9	C27	1.399155
C12	C18	1.428363
C12	C16	1.388892
C12	C17	1.471676
C13	C14	1.521426
C13	C15	1.498099
C13	H30	1.089688
C13	H29	1.096126
C14	H31	1.097130
C14	H32	1.090035
C14	C16	1.487727
C15	H33	1.084393
C15	C17	1.336768
C18	C19	1.496939
C19	C22	1.387197
C19	C23	1.382354
C20	C22	1.392170
C20	C21	1.399462
C20	C25	1.504413
C21	C24	1.386212
C23	H34	1.081794
C23	C24	1.382932
C24	H35	1.079834
C25	H36	1.095040
C25	H37	1.087583
C26	H40	1.086634
C26	H39	1.090357
C26	H38	1.088173
C27	H42	1.096258
C27	C28	1.517387
C27	H41	1.091820

Solvation input


CPCM Dielectric	-0.05229461Eh
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	-2266.90261531	Eh
Nuclear Repulsion	3197.89244594	Eh
Electronic Energy	-5464.79506125	Eh
One Electron Energy	-9482.76015497	Eh
Two Electron Energy	4017.96509373	Eh
Potential Energy	-4526.79517399	Eh
Kinetic Energy	2259.89255868	Eh
Virial Ratio	2.00310194
Dispersion correction	-0.025834928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.48111	-24.79284	2.68827
y	15.31477	-15.90222	-0.58745
z	11.63938	-11.80114	-0.16176
μ [Debye]			7.00636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90261531	Eh
Final Single Point Energy	-2266.92845024
CPCM Dielectric	-0.05229461	Eh
Nuclear Repulsion	3197.89244594	Eh
Dispersion correction	-0.025834928	Eh

Report data

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