tembotrione_CONF4_water

Title:	tembotrione_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376219
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_CONF4_water
Cl	1.170023	-0.071722	-2.073117
S	-3.721625	1.520611	-0.001191
F	-2.946702	-3.195388	0.779304
F	-1.633709	-1.591423	1.345585
F	-0.843702	-3.579485	1.063802
O	5.065672	1.871316	-0.144011
O	1.558815	-0.861584	1.388185
O	2.736581	2.741630	-0.153274
O	-2.397658	-1.474305	-1.346100
O	-4.035968	2.613008	0.919933
O	-4.160076	1.669456	-1.388429
C	3.209134	0.509683	0.383301
C	4.925575	-1.740466	0.024092
C	5.540737	-0.393918	0.381205
C	3.580707	-1.894189	0.669067
C	4.565513	0.714647	0.190786
C	2.785899	-0.830186	0.815333
C	2.323142	1.597978	0.107758
C	0.835066	1.434354	0.102793
C	-1.214706	0.605699	-0.944629
C	-1.930249	1.326215	0.025839
C	0.174699	0.705383	-0.881314
C	0.091112	2.105076	1.053433
C	-1.290699	2.055144	1.014697
C	-1.883176	-0.303255	-1.951630
C	-4.425916	0.046542	0.683978
C	-1.452461	-2.402717	-0.875007
C	-1.722360	-2.689043	0.584169
H	5.596244	-2.533778	0.352253
H	4.851961	-1.833633	-1.065602
H	6.441815	-0.194378	-0.199258
H	5.833560	-0.386025	1.438275
H	3.256962	-2.871537	1.008624
H	0.585056	2.676297	1.827845
H	-1.852677	2.600652	1.757901
H	-2.730324	0.190816	-2.416614
H	-1.193565	-0.557681	-2.756255
H	-4.006725	-0.130454	1.671471
H	-4.254343	-0.799604	0.028308
H	-5.496663	0.234509	0.771049
H	-1.534093	-3.339666	-1.434002
H	-0.418576	-2.061101	-0.969386
H	4.300812	2.518220	-0.201592
H	1.323700	-1.775157	1.592527

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	1.736363
S2	C26	1.771542
S2	O11	1.462472
S2	C21	1.802096
S2	O10	1.463083
F3	C28	1.339207
F4	C28	1.338799
F5	C28	1.339767
O6	H43	1.003400
O6	C16	1.303891
O7	C17	1.354578
O7	H44	0.965220
O8	C18	1.243788
O9	C27	1.406156
O9	C25	1.415174
C12	C16	1.385221
C12	C18	1.430137
C12	C17	1.470044
C13	C14	1.522874
C13	H29	1.089417
C13	H30	1.096144
C13	C15	1.499431
C14	H31	1.090273
C14	H32	1.096907
C14	C16	1.488703
C15	C17	1.336120
C15	H33	1.084121
C18	C19	1.497053
C19	C23	1.380961
C19	C22	1.391384
C20	C21	1.404619
C20	C25	1.512316
C20	C22	1.394415
C21	C24	1.384992
C23	H34	1.081660
C23	C24	1.383255
C24	H35	1.079699
C25	H37	1.089824
C25	H36	1.085346
C26	H38	1.087286
C26	H40	1.090602
C26	H39	1.084114
C27	C28	1.511298
C27	H41	1.094081
C27	H42	1.092944

Solvation input


CPCM Dielectric	-0.04941761Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.89888046	Eh
Nuclear Repulsion	3362.74748574	Eh
Electronic Energy	-5629.64636620	Eh
One Electron Energy	-9811.38335809	Eh
Two Electron Energy	4181.73699189	Eh
Potential Energy	-4526.79115146	Eh
Kinetic Energy	2259.89227100	Eh
Virial Ratio	2.00310042
Dispersion correction	-0.029587552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09072	-11.73548	2.35524
y	0.29687	-3.82565	-3.52878
z	1.29749	-0.65359	0.64389
μ [Debye]			10.90724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89888046	Eh
Final Single Point Energy	-2266.92846801
CPCM Dielectric	-0.04941761	Eh
Nuclear Repulsion	3362.74748574	Eh
Dispersion correction	-0.029587552	Eh

Report data

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