tembotrione_CONF7_gas

Title:	tembotrione_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376297
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_CONF7_gas
Cl	1.133917	-1.641762	0.480033
S	-3.553453	1.277607	1.151617
F	-3.498694	-1.624479	-2.630983
F	-1.597272	-2.371941	-3.333306
F	-1.697206	-0.532366	-2.206622
O	4.846499	0.837096	-1.505572
O	2.191096	0.884204	2.351285
O	2.436526	1.299308	-1.696698
O	-2.677725	-1.981634	0.039346
O	-3.840506	0.454671	2.316013
O	-3.758757	2.715582	1.225170
C	3.384355	0.642390	0.335196
C	5.456197	-0.789491	1.660869
C	5.831097	0.185802	0.552526
C	4.268175	-0.280133	2.421585
C	4.633737	0.567604	-0.253515
C	3.301286	0.378829	1.775731
C	2.272668	0.971899	-0.512982
C	0.851974	0.963174	-0.040891
C	-1.161178	-0.197155	0.723793
C	-1.833882	1.031711	0.648256
C	0.192652	-0.183543	0.389207
C	0.135613	2.140262	-0.145508
C	-1.194404	2.184964	0.227149
C	-1.866758	-1.485249	1.087188
C	-4.515209	0.685314	-0.227454
C	-2.027572	-2.577891	-1.044675
C	-2.207081	-1.761463	-2.310373
H	6.309234	-0.918757	2.327081
H	5.253281	-1.776809	1.228819
H	6.600037	-0.218246	-0.106874
H	6.235667	1.105500	0.991931
H	4.206055	-0.459664	3.488823
H	0.626242	3.036281	-0.500166
H	-1.731500	3.121423	0.189937
H	-1.140556	-2.237713	1.398596
H	-2.537782	-1.319510	1.924227
H	-4.206478	1.202460	-1.132721
H	-5.551583	0.931788	0.001320
H	-4.400120	-0.386926	-0.337513
H	-0.956542	-2.723990	-0.876317
H	-2.464902	-3.565619	-1.223257
H	3.954887	1.111406	-1.890875
H	2.154088	0.618952	3.274644

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	1.737996
S2	C21	1.808525
S2	O11	1.454418
S2	O10	1.454456
S2	C26	1.782589
F3	C28	1.337841
F4	C28	1.338261
F5	C28	1.334697
O6	C16	1.298284
O6	H43	1.009295
O7	H44	0.961416
O7	C17	1.348773
O8	C18	1.239044
O9	C27	1.397613
O9	C25	1.414934
C12	C16	1.383159
C12	C18	1.436604
C12	C17	1.466801
C13	C15	1.499844
C13	H29	1.090055
C13	H30	1.096649
C13	C14	1.523211
C14	C16	1.493032
C14	H31	1.090565
C14	H32	1.096630
C15	C17	1.336500
C15	H33	1.084014
C18	C19	1.497103
C19	C23	1.381902
C19	C22	1.390917
C20	C21	1.402978
C20	C25	1.512972
C20	C22	1.394629
C21	C24	1.384289
C23	H34	1.081364
C23	C24	1.381961
C24	H35	1.080191
C25	H36	1.091122
C25	H37	1.085531
C26	H40	1.084000
C26	H38	1.087319
C26	H39	1.089568
C27	H41	1.093981
C27	C28	1.516829
C27	H42	1.094877

Total SCF energy

	Value	Units
Total Energy	-2266.87317250	Eh
Nuclear Repulsion	3323.88045381	Eh
Electronic Energy	-5590.75362631	Eh
One Electron Energy	-9734.11161054	Eh
Two Electron Energy	4143.35798423	Eh
Potential Energy	-4526.86545114	Eh
Kinetic Energy	2259.99227864	Eh
Virial Ratio	2.00304465
Dispersion correction	-0.028121194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86556	-15.22611	1.63945
y	4.31456	-5.40645	-1.09189
z	14.78452	-14.37286	0.41166
μ [Debye]			5.11494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8731725	Eh
Final Single Point Energy	-2266.90129369
Nuclear Repulsion	3323.88045381	Eh
Dispersion correction	-0.028121194	Eh

Report data

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