tembotrione_CONF34_gas

Title:	tembotrione_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376317
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_CONF34_gas
Cl	1.125161	-0.474252	-1.578922
S	-3.563087	1.785244	0.254218
F	-3.044558	-4.809499	-0.544294
F	-3.409992	-3.239840	0.889036
F	-1.412285	-3.992603	0.606359
O	5.229500	1.995763	-0.464719
O	1.690511	-0.246337	1.638786
O	2.941457	2.884306	-0.664684
O	-1.808540	-1.513701	-0.537575
O	-3.868454	3.019990	0.956556
O	-4.237984	1.483865	-0.998738
C	3.353281	0.820691	0.351910
C	5.037771	-1.469731	0.528033
C	5.670741	-0.085421	0.581809
C	3.693788	-1.452267	1.192562
C	4.710452	0.962679	0.125741
C	2.914815	-0.371691	1.086252
C	2.487620	1.848728	-0.158032
C	0.995028	1.757708	-0.097867
C	-1.130138	0.726645	-0.706677
C	-1.776210	1.732427	0.019714
C	0.263396	0.757299	-0.726067
C	0.312202	2.773743	0.549177
C	-1.067355	2.753782	0.631535
C	-1.847547	-0.395573	-1.402130
C	-3.848597	0.439064	1.391466
C	-2.323367	-2.665447	-1.124544
C	-2.543810	-3.683428	-0.028303
H	5.698004	-2.184176	1.020046
H	4.956374	-1.797283	-0.515474
H	6.582478	-0.027288	-0.013876
H	5.947632	0.153591	1.615806
H	3.365991	-2.323860	1.747230
H	0.867448	3.578542	1.011262
H	-1.589893	3.533870	1.165920
H	-2.876057	-0.126455	-1.644220
H	-1.343712	-0.617635	-2.349414
H	-4.923797	0.401114	1.563776
H	-3.333249	0.647081	2.325995
H	-3.502592	-0.501833	0.974231
H	-3.285547	-2.486987	-1.624294
H	-1.638925	-3.088440	-1.872936
H	4.463381	2.618724	-0.671416
H	1.398071	-1.098036	1.975485

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	1.728212
S2	O10	1.452971
S2	C21	1.802973
S2	O11	1.454721
S2	C26	1.785231
F3	C28	1.336051
F4	C28	1.337368
F5	C28	1.333692
O6	C16	1.298197
O6	H43	1.008832
O7	C17	1.349047
O7	H44	0.961394
O8	C18	1.238986
O9	C25	1.413926
O9	C27	1.391437
C12	C16	1.383194
C12	C18	1.437453
C12	C17	1.467408
C13	C14	1.523108
C13	H29	1.090145
C13	H30	1.096733
C13	C15	1.499398
C14	H31	1.090635
C14	C16	1.492872
C14	H32	1.096789
C15	C17	1.336318
C15	H33	1.083874
C18	C19	1.496575
C19	C22	1.389510
C19	C23	1.384646
C20	C22	1.394006
C20	C21	1.398803
C20	C25	1.502566
C21	C24	1.385629
C23	H34	1.081444
C23	C24	1.382157
C24	H35	1.080347
C25	H36	1.090351
C25	H37	1.095677
C26	H39	1.087290
C26	H38	1.089581
C26	H40	1.085860
C27	H41	1.098812
C27	H42	1.098851
C27	C28	1.512159

Total SCF energy

	Value	Units
Total Energy	-2266.87697062	Eh
Nuclear Repulsion	3245.57183239	Eh
Electronic Energy	-5512.44880301	Eh
One Electron Energy	-9577.08515913	Eh
Two Electron Energy	4064.63635612	Eh
Potential Energy	-4526.88310833	Eh
Kinetic Energy	2260.00613771	Eh
Virial Ratio	2.00304018
Dispersion correction	-0.025946684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86399	-15.57263	1.29136
y	9.14544	-10.70965	-1.56422
z	5.63521	-5.09487	0.54035
μ [Debye]			5.33558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87697062	Eh
Final Single Point Energy	-2266.9029173
Nuclear Repulsion	3245.57183239	Eh
Dispersion correction	-0.025946684	Eh

Report data

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