tembotrione_CONF40_gas

Title:	tembotrione_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376310
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_CONF40_gas
Cl	1.043814	-1.839547	0.519192
S	-3.172230	1.755991	1.010451
F	-2.461870	-3.419587	-2.985304
F	-3.731795	-1.744401	-2.491404
F	-3.978419	-3.617615	-1.463014
O	5.106152	0.189702	-1.539320
O	2.363979	0.840130	2.210263
O	2.653777	0.060168	-1.788982
O	-2.723347	-1.699389	0.077992
O	-3.532838	1.081264	2.247086
O	-3.182230	3.209408	0.957237
C	3.640330	0.716778	0.229907
C	5.854522	1.967853	1.513818
C	6.118966	0.860796	0.500580
C	4.582877	1.700469	2.262370
C	4.903596	0.581063	-0.318762
C	3.552114	1.121988	1.638253
C	2.518147	0.452010	-0.623585
C	1.116639	0.725848	-0.173639
C	-1.029230	-0.074300	0.671126
C	-1.515676	1.233738	0.512154
C	0.302741	-0.285048	0.319809
C	0.596500	1.994249	-0.328595
C	-0.715781	2.253701	0.025065
C	-1.903207	-1.223784	1.123981
C	-4.229406	1.172359	-0.301407
C	-2.046287	-2.349605	-0.954481
C	-3.072052	-2.786850	-1.975959
H	5.812927	2.936166	1.000527
H	6.696702	2.027240	2.203358
H	6.374373	-0.066889	1.027041
H	6.957279	1.096364	-0.155739
H	4.512425	1.989758	3.304694
H	1.220907	2.791077	-0.710704
H	-1.111056	3.254587	-0.070245
H	-1.285967	-2.029827	1.527646
H	-2.576553	-0.903646	1.912517
H	-3.923547	1.632736	-1.237937
H	-5.239509	1.492764	-0.047797
H	-4.184455	0.090803	-0.374447
H	-1.318655	-1.702960	-1.461732
H	-1.505513	-3.235552	-0.598182
H	4.195786	0.016397	-1.939173
H	2.336643	1.203004	3.100288

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	1.733612
S2	C21	1.806992
S2	O11	1.454425
S2	O10	1.454153
S2	C26	1.783036
F3	C28	1.338453
F4	C28	1.337028
F5	C28	1.332210
O6	H43	1.009298
O6	C16	1.297673
O7	C17	1.348445
O7	H44	0.961545
O8	C18	1.236966
O9	C27	1.395418
O9	C25	1.411709
C12	C18	1.434519
C12	C16	1.383943
C12	C17	1.468133
C13	C14	1.523863
C13	H29	1.096735
C13	C15	1.499635
C13	H30	1.090073
C14	H32	1.090420
C14	H31	1.096811
C14	C16	1.492212
C15	C17	1.336651
C15	H33	1.084016
C18	C19	1.497219
C19	C22	1.388464
C19	C23	1.379637
C20	C22	1.393551
C20	C21	1.404587
C20	C25	1.513350
C21	C24	1.384707
C23	H34	1.082047
C23	C24	1.383645
C24	H35	1.080324
C25	H36	1.092536
C25	H37	1.085206
C26	H40	1.084951
C26	H39	1.089626
C26	H38	1.087467
C27	H42	1.097400
C27	C28	1.512215
C27	H41	1.097680

Total SCF energy

	Value	Units
Total Energy	-2266.87564470	Eh
Nuclear Repulsion	3223.40799217	Eh
Electronic Energy	-5490.28363687	Eh
One Electron Energy	-9532.79361036	Eh
Two Electron Energy	4042.50997349	Eh
Potential Energy	-4526.87122601	Eh
Kinetic Energy	2259.99558132	Eh
Virial Ratio	2.00304428
Dispersion correction	-0.026381287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.17740	-22.03874	2.13866
y	20.77868	-20.46681	0.31186
z	12.48967	-12.06041	0.42925
μ [Debye]			5.60085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8756447	Eh
Final Single Point Energy	-2266.90202598
Nuclear Repulsion	3223.40799217	Eh
Dispersion correction	-0.026381287	Eh

Report data

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