tembotrione_CONF80_gas

Title:	tembotrione_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376295
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_CONF80_gas
Cl	1.099196	-1.307326	-1.177529
S	-2.969816	1.365458	1.437299
F	-4.785408	-1.863446	-1.588524
F	-3.753313	-3.382328	-0.470515
F	-4.255884	-3.730842	-2.537790
O	5.327045	1.408392	-1.475792
O	2.476675	-0.272168	1.847874
O	2.888376	1.525045	-1.803278
O	-2.164383	-1.039483	-1.486196
O	-3.298618	0.170509	2.198975
O	-3.044517	2.670229	2.074887
C	3.811241	0.801436	0.222968
C	5.998087	0.951216	2.048057
C	6.283519	0.689303	0.574622
C	4.701156	0.315464	2.451432
C	5.090565	0.991136	-0.270290
C	3.683817	0.268251	1.585393
C	2.714939	1.141828	-0.640213
C	1.307323	1.137602	-0.131573
C	-0.855042	0.048623	0.120102
C	-1.305987	1.202860	0.768889
C	0.456584	0.064566	-0.346738
C	0.827783	2.257594	0.520881
C	-0.480594	2.298142	0.965672
C	-1.715323	-1.155678	-0.145947
C	-4.003008	1.431058	-0.017431
C	-2.505674	-2.221052	-2.131271
C	-3.837688	-2.800182	-1.673342
H	5.981279	2.031823	2.235044
H	6.818913	0.554316	2.645599
H	6.521621	-0.371383	0.428807
H	7.140085	1.260712	0.215341
H	4.601199	-0.091241	3.451316
H	1.481984	3.102827	0.689923
H	-0.855658	3.176536	1.470325
H	-1.121692	-2.066070	-0.008968
H	-2.546428	-1.214616	0.555179
H	-5.027586	1.540135	0.336631
H	-3.910487	0.526159	-0.610032
H	-3.723567	2.298389	-0.610710
H	-2.585194	-1.987656	-3.195108
H	-1.735446	-2.996325	-2.019220
H	4.425164	1.534054	-1.915347
H	2.428081	-0.523263	2.774767

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	1.727788
S2	O11	1.454141
S2	O10	1.454704
S2	C21	1.800427
S2	C26	1.785505
F3	C28	1.335231
F4	C28	1.338957
F5	C28	1.337268
O6	H43	1.011132
O6	C16	1.297405
O7	H44	0.961530
O7	C17	1.348385
O8	C18	1.236793
O9	C25	1.418247
O9	C27	1.388779
C12	C17	1.468579
C12	C18	1.436254
C12	C16	1.384182
C13	H29	1.096794
C13	C15	1.499641
C13	H30	1.090111
C13	C14	1.523509
C14	H31	1.096818
C14	H32	1.090549
C14	C16	1.492688
C15	H33	1.084052
C15	C17	1.336874
C18	C19	1.496701
C19	C22	1.386167
C19	C23	1.382041
C20	C22	1.392321
C20	C21	1.398763
C20	C25	1.503731
C21	C24	1.385511
C23	H34	1.082115
C23	C24	1.382510
C24	H35	1.080242
C25	H36	1.095434
C25	H37	1.088938
C26	H39	1.085623
C26	H38	1.089503
C26	H40	1.087350
C27	H41	1.092038
C27	H42	1.098569
C27	C28	1.522942

Total SCF energy

	Value	Units
Total Energy	-2266.87538802	Eh
Nuclear Repulsion	3200.96560407	Eh
Electronic Energy	-5467.84099209	Eh
One Electron Energy	-9488.21480059	Eh
Two Electron Energy	4020.37380850	Eh
Potential Energy	-4526.86923045	Eh
Kinetic Energy	2259.99384243	Eh
Virial Ratio	2.00304494
Dispersion correction	-0.025996957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.38416	-25.55263	1.83153
y	16.59640	-16.78861	-0.19221
z	12.06053	-12.18036	-0.11984
μ [Debye]			4.69083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87538802	Eh
Final Single Point Energy	-2266.90138498
Nuclear Repulsion	3200.96560407	Eh
Dispersion correction	-0.025996957	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License