tembotrione_CONF39_water

Title:	tembotrione_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376220
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_CONF39_water
Cl	1.059174	-1.868011	0.605776
S	-3.141945	1.749847	0.918395
F	-2.566371	-3.369774	-2.979257
F	-3.767980	-1.663899	-2.431527
F	-4.057887	-3.540506	-1.429632
O	5.155101	0.062761	-1.455961
O	2.367871	1.057468	2.204894
O	2.698944	-0.139064	-1.710637
O	-2.736052	-1.711630	0.127877
O	-3.467439	1.203513	2.235678
O	-3.162600	3.206484	0.777802
C	3.658974	0.742101	0.238718
C	5.843874	2.168701	1.392171
C	6.134757	0.961220	0.511109
C	4.568561	1.966632	2.153972
C	4.935554	0.575574	-0.280186
C	3.553025	1.300308	1.595997
C	2.554513	0.379061	-0.588566
C	1.145476	0.672351	-0.180055
C	-1.012710	-0.096476	0.668363
C	-1.494557	1.204513	0.442849
C	0.323335	-0.318769	0.342054
C	0.625467	1.929031	-0.411676
C	-0.694002	2.199184	-0.093532
C	-1.888440	-1.231226	1.151460
C	-4.252174	1.088480	-0.291632
C	-2.074017	-2.348041	-0.932793
C	-3.124847	-2.732021	-1.944099
H	5.795474	3.072832	0.774427
H	6.676268	2.313729	2.079804
H	6.393684	0.099056	1.137901
H	6.978785	1.137380	-0.155681
H	4.474579	2.368599	3.156437
H	1.249711	2.710295	-0.824390
H	-1.078333	3.193064	-0.266856
H	-1.277162	-2.040483	1.554107
H	-2.539876	-0.903879	1.955545
H	-3.932242	1.402528	-1.283006
H	-5.235243	1.506105	-0.072217
H	-4.286253	0.007115	-0.224450
H	-1.349055	-1.696898	-1.434940
H	-1.549219	-3.253069	-0.605834
H	4.257234	-0.165669	-1.850302
H	2.343758	1.509423	3.058001

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	1.735269
S2	C21	1.799283
S2	O11	1.463552
S2	O10	1.462758
S2	C26	1.770362
F3	C28	1.337975
F4	C28	1.338690
F5	C28	1.337493
O6	H43	1.006901
O6	C16	1.301393
O7	C17	1.354370
O7	H44	0.965731
O8	C18	1.244330
O9	C27	1.402972
O9	C25	1.413137
C12	C18	1.426896
C12	C16	1.388038
C12	C17	1.471403
C13	H29	1.096085
C13	C15	1.499198
C13	H30	1.089381
C13	C14	1.522791
C14	H31	1.096922
C14	C16	1.487602
C14	H32	1.089965
C15	C17	1.336651
C15	H33	1.084134
C18	C19	1.496090
C19	C22	1.389544
C19	C23	1.379602
C20	C22	1.393165
C20	C21	1.405562
C20	C25	1.512595
C21	C24	1.384906
C23	H34	1.081844
C23	C24	1.383906
C24	H35	1.079606
C25	H36	1.091184
C25	H37	1.085393
C26	H39	1.090403
C26	H38	1.088028
C26	H40	1.083986
C27	H42	1.096080
C27	C28	1.508119
C27	H41	1.096225

Solvation input


CPCM Dielectric	-0.04975598Eh
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	-2266.90045563	Eh
Nuclear Repulsion	3222.84950522	Eh
Electronic Energy	-5489.74996085	Eh
One Electron Energy	-9532.07385324	Eh
Two Electron Energy	4042.32389239	Eh
Potential Energy	-4526.80542733	Eh
Kinetic Energy	2259.90497170	Eh
Virial Ratio	2.00309548
Dispersion correction	-0.026516545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28655	-21.40877	2.87779
y	21.04856	-20.66128	0.38728
z	11.89205	-11.61974	0.27231
μ [Debye]			7.41307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90045563	Eh
Final Single Point Energy	-2266.92697217
CPCM Dielectric	-0.04975598	Eh
Nuclear Repulsion	3222.84950522	Eh
Dispersion correction	-0.026516545	Eh

Report data

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