tembotrione_CONF50_gas

Title:	tembotrione_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376305
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_CONF50_gas
Cl	1.384749	-1.724177	-0.897717
S	-2.888912	0.860200	1.540895
F	-3.668224	-2.131969	-3.261704
F	-4.994699	-0.944382	-2.055303
F	-5.310243	-3.070828	-2.226357
O	5.310205	1.247931	-1.615417
O	2.807944	-0.135136	2.101654
O	2.859137	1.083665	-1.797551
O	-2.537074	-1.379159	-0.844206
O	-3.418479	-0.453105	1.874102
O	-2.860789	1.895279	2.562079
C	3.947462	0.782786	0.251242
C	6.198907	1.414095	1.880372
C	6.432826	0.937988	0.452507
C	4.991937	0.741782	2.464204
C	5.175102	1.004346	-0.348329
C	3.942042	0.463167	1.684055
C	2.781665	0.868060	-0.582614
C	1.401397	0.783148	-0.008267
C	-0.696364	-0.424502	0.282631
C	-1.207898	0.722727	0.904077
C	0.623701	-0.357585	-0.160149
C	0.862894	1.892044	0.612773
C	-0.438177	1.862059	1.078043
C	-1.522251	-1.668188	0.091078
C	-3.788371	1.512537	0.145721
C	-3.499495	-2.385166	-0.916758
C	-4.369019	-2.124344	-2.128421
H	6.086767	2.505114	1.892008
H	7.083800	1.195008	2.478201
H	6.753343	-0.111088	0.462623
H	7.216995	1.507001	-0.047890
H	4.984106	0.496142	3.520083
H	1.464862	2.781568	0.745031
H	-0.847608	2.724320	1.584789
H	-0.898622	-2.487325	-0.274028
H	-1.942138	-1.980980	1.049421
H	-4.823431	1.629920	0.465398
H	-3.727590	0.825484	-0.690438
H	-3.374753	2.481780	-0.122184
H	-3.048252	-3.380137	-1.037135
H	-4.129662	-2.412431	-0.018537
H	4.381241	1.222843	-2.012095
H	2.832535	-0.246715	3.056411

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	1.729386
S2	O10	1.454730
S2	C21	1.802843
S2	O11	1.454303
S2	C26	1.783558
F3	C28	1.332480
F4	C28	1.337584
F5	C28	1.338404
O6	C16	1.297343
O6	H43	1.010424
O7	C17	1.348530
O7	H44	0.961569
O8	C18	1.236349
O9	C27	1.394119
O9	C25	1.410021
C12	C17	1.468039
C12	C18	1.435852
C12	C16	1.384079
C13	C14	1.523218
C13	H30	1.090153
C13	H29	1.096829
C13	C15	1.499880
C14	C16	1.492518
C14	H32	1.090456
C14	H31	1.096993
C15	C17	1.337362
C15	H33	1.084104
C18	C19	1.497406
C19	C22	1.388939
C19	C23	1.380336
C20	C22	1.393953
C20	C21	1.401427
C20	C25	1.505170
C21	C24	1.385934
C23	H34	1.082179
C23	C24	1.382086
C24	H35	1.080703
C25	H37	1.092046
C25	H36	1.092337
C26	H39	1.083927
C26	H38	1.089643
C26	H40	1.087329
C27	H42	1.097568
C27	C28	1.514010
C27	H41	1.099126

Total SCF energy

	Value	Units
Total Energy	-2266.87618399	Eh
Nuclear Repulsion	3182.52164276	Eh
Electronic Energy	-5449.39782674	Eh
One Electron Energy	-9451.54052750	Eh
Two Electron Energy	4002.14270076	Eh
Potential Energy	-4526.86407446	Eh
Kinetic Energy	2259.98789047	Eh
Virial Ratio	2.00304793
Dispersion correction	-0.025605616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.25049	-26.42481	1.82568
y	15.22111	-15.08116	0.13994
z	18.79050	-17.99603	0.79447
μ [Debye]			5.07333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87618399	Eh
Final Single Point Energy	-2266.9017896
Nuclear Repulsion	3182.52164276	Eh
Dispersion correction	-0.025605616	Eh

Report data

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