tembotrione_CONF43_gas

Title:	tembotrione_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376309
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_CONF43_gas
Cl	1.488534	-1.457373	-1.016131
S	-2.923515	0.819125	1.490743
F	-5.179126	-1.020654	-1.655539
F	-5.306680	-3.136864	-2.037984
F	-3.924265	-1.916123	-3.155994
O	5.310533	1.654324	-1.483747
O	2.804724	-0.268529	1.988782
O	2.857529	1.579773	-1.655882
O	-2.498716	-1.342439	-0.871146
O	-3.400293	-0.523554	1.783158
O	-2.979343	1.832409	2.532733
C	3.957244	0.898436	0.292942
C	6.255610	1.159739	1.971117
C	6.450587	0.954887	0.474618
C	5.029624	0.438766	2.446164
C	5.183877	1.194626	-0.277461
C	3.959291	0.341043	1.650792
C	2.785995	1.146544	-0.499374
C	1.403426	0.973838	0.051320
C	-0.655565	-0.321987	0.226861
C	-1.219037	0.769277	0.904725
C	0.666418	-0.178739	-0.190313
C	0.818066	2.021031	0.732868
C	-0.491657	1.919066	1.165271
C	-1.415043	-1.600289	-0.009568
C	-3.799161	1.470869	0.080085
C	-3.405454	-2.400826	-0.902414
C	-4.457034	-2.107388	-1.949930
H	6.190698	2.232081	2.192114
H	7.139077	0.796950	2.496933
H	6.746974	-0.082980	0.280082
H	7.239987	1.591523	0.073781
H	5.021114	0.016860	3.444722
H	1.386215	2.919849	0.933675
H	-0.941376	2.734516	1.713348
H	-0.759832	-2.355115	-0.450867
H	-1.759972	-1.992400	0.951247
H	-4.856435	1.481253	0.341620
H	-3.632660	0.845548	-0.788635
H	-3.454206	2.485000	-0.103840
H	-2.919371	-3.348911	-1.173220
H	-3.899039	-2.542832	0.067059
H	4.375695	1.722957	-1.862400
H	2.840943	-0.542841	2.909628

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	1.729958
S2	O10	1.454514
S2	C21	1.803094
S2	O11	1.454512
S2	C26	1.783671
F3	C28	1.337563
F4	C28	1.337712
F5	C28	1.332297
O6	H43	1.010945
O6	C16	1.297108
O7	H44	0.961518
O7	C17	1.348644
O8	C18	1.237059
O9	C27	1.394035
O9	C25	1.408244
C12	C17	1.467804
C12	C18	1.435669
C12	C16	1.384816
C13	H29	1.096800
C13	C14	1.522987
C13	C15	1.499504
C13	H30	1.090235
C14	H31	1.096749
C14	H32	1.090471
C14	C16	1.492532
C15	H33	1.084064
C15	C17	1.337079
C18	C19	1.498195
C19	C22	1.389245
C19	C23	1.379771
C20	C22	1.393626
C20	C21	1.402803
C20	C25	1.505577
C21	C24	1.385273
C23	H34	1.082123
C23	C24	1.383020
C24	H35	1.080553
C25	H37	1.093569
C25	H36	1.092615
C26	H39	1.083247
C26	H38	1.089191
C26	H40	1.086869
C27	H42	1.097119
C27	C28	1.513016
C27	H41	1.099308

Total SCF energy

	Value	Units
Total Energy	-2266.87608618	Eh
Nuclear Repulsion	3187.71954302	Eh
Electronic Energy	-5454.59562920	Eh
One Electron Energy	-9461.94246804	Eh
Two Electron Energy	4007.34683885	Eh
Potential Energy	-4526.86541496	Eh
Kinetic Energy	2259.98932878	Eh
Virial Ratio	2.00304725
Dispersion correction	-0.025832286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.26078	-27.27726	1.98352
y	13.38623	-13.46771	-0.08148
z	17.95676	-17.24636	0.71040
μ [Debye]			5.35932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87608618	Eh
Final Single Point Energy	-2266.90191847
Nuclear Repulsion	3187.71954302	Eh
Dispersion correction	-0.025832286	Eh

Report data

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