tembotrione_CONF93_water

Title:	tembotrione_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376199
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_CONF93_water
Cl	1.104147	-1.351830	0.379472
S	-3.373922	1.850874	0.817575
F	-1.448549	-3.538691	-2.165186
F	-3.381941	-2.967395	-2.929323
F	-3.232452	-4.110143	-1.111928
O	5.040990	0.834031	-1.619944
O	2.207739	1.408215	2.088346
O	2.625108	1.270234	-1.988746
O	-1.805526	-2.051076	0.089506
O	-3.654720	3.231792	0.431480
O	-4.269900	0.817087	0.300237
C	3.485394	0.896110	0.157895
C	5.479961	-0.368611	1.759079
C	5.915485	0.453076	0.553015
C	4.256750	0.231103	2.385426
C	4.764750	0.733129	-0.350018
C	3.331876	0.816295	1.618206
C	2.419844	1.119388	-0.770623
C	0.987883	1.219142	-0.345767
C	-1.083269	0.236933	0.501138
C	-1.678562	1.495088	0.340901
C	0.266232	0.143519	0.157200
C	0.343263	2.428426	-0.540258
C	-0.979670	2.577053	-0.174241
C	-1.790681	-0.997553	1.024532
C	-3.345921	1.783274	2.592543
C	-2.621178	-1.823362	-1.028903
C	-2.667479	-3.116172	-1.808359
H	6.296283	-0.400204	2.479957
H	5.301794	-1.405732	1.452527
H	6.712297	-0.037458	-0.006277
H	6.307470	1.422213	0.885265
H	4.132602	0.190540	3.461622
H	0.884439	3.272130	-0.947381
H	-1.453651	3.539851	-0.294828
H	-1.253935	-1.368902	1.898993
H	-2.806411	-0.778806	1.351434
H	-4.346548	2.041012	2.940541
H	-2.625032	2.509092	2.963413
H	-3.083233	0.786021	2.938042
H	-3.645397	-1.554375	-0.750149
H	-2.230446	-1.032598	-1.680571
H	4.182642	1.054666	-2.092189
H	2.153900	1.279096	3.043493

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	1.728460
S2	C26	1.776476
S2	C21	1.796677
S2	O10	1.461113
S2	O11	1.462577
F3	C28	1.338521
F4	C28	1.337591
F5	C28	1.338727
O6	H43	1.004219
O6	C16	1.303534
O7	H44	0.965337
O7	C17	1.354653
O8	C18	1.244472
O9	C27	1.402847
O9	C25	1.408689
C12	C18	1.430872
C12	C17	1.470526
C12	C16	1.386106
C13	H29	1.089516
C13	C15	1.499404
C13	H30	1.096055
C13	C14	1.522971
C14	H31	1.090110
C14	C16	1.489325
C14	H32	1.096936
C15	C17	1.336588
C15	H33	1.084092
C18	C19	1.496986
C19	C22	1.389504
C19	C23	1.384099
C20	C22	1.395769
C20	C21	1.401072
C20	C25	1.516024
C21	C24	1.387253
C23	H34	1.081877
C23	C24	1.380656
C24	H35	1.079898
C25	H36	1.091182
C25	H37	1.089230
C26	H40	1.087607
C26	H38	1.090315
C26	H39	1.088135
C27	H41	1.095026
C27	C28	1.510316
C27	H42	1.096654

Solvation input


CPCM Dielectric	-0.05587689Eh
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	-2266.90131772	Eh
Nuclear Repulsion	3230.28520177	Eh
Electronic Energy	-5497.18651948	Eh
One Electron Energy	-9547.43255356	Eh
Two Electron Energy	4050.24603408	Eh
Potential Energy	-4526.77640809	Eh
Kinetic Energy	2259.87509037	Eh
Virial Ratio	2.00310912
Dispersion correction	-0.026167171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71847	-17.44540	2.27307
y	20.56995	-19.43999	1.12996
z	21.72836	-17.69078	4.03758
μ [Debye]			12.12245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90131772	Eh
Final Single Point Energy	-2266.92748489
CPCM Dielectric	-0.05587689	Eh
Nuclear Repulsion	3230.28520177	Eh
Dispersion correction	-0.026167171	Eh

Report data

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