tembotrione_CONF15_water

Title:	tembotrione_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376230
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_CONF15_water
Cl	1.481234	-0.334508	-1.753530
S	-3.306606	1.447194	0.400935
F	-3.993439	-2.774508	0.908267
F	-2.236972	-3.950809	0.533282
F	-4.038621	-4.332932	-0.584626
O	5.427598	2.114951	-0.611476
O	2.014762	-0.121479	1.721277
O	3.090211	2.961711	-0.757639
O	-2.051494	-1.417302	-0.534309
O	-3.738713	2.798653	0.757490
O	-4.018338	0.794399	-0.694685
C	3.600048	0.937988	0.311400
C	5.303054	-1.340926	0.430934
C	5.931722	0.046168	0.438815
C	3.993863	-1.324031	1.161637
C	4.946520	1.081646	0.021895
C	3.205277	-0.248081	1.086468
C	2.695674	1.921079	-0.202454
C	1.212084	1.752113	-0.108433
C	-0.852945	0.604491	-0.729027
C	-1.537973	1.523473	0.079041
C	0.532061	0.749063	-0.792005
C	0.491939	2.667558	0.635948
C	-0.881274	2.548148	0.742478
C	-1.554271	-0.493774	-1.480480
C	-3.402346	0.451768	1.865218
C	-2.861016	-2.389776	-1.134193
C	-3.280852	-3.362765	-0.061832
H	5.989905	-2.045383	0.898758
H	5.173935	-1.680009	-0.603586
H	6.811652	0.095774	-0.203041
H	6.260798	0.300468	1.453701
H	3.695739	-2.184216	1.750185
H	1.003069	3.463883	1.160025
H	-1.422039	3.258762	1.350791
H	-2.356775	-0.075704	-2.090660
H	-0.870477	-0.991899	-2.169520
H	-4.458458	0.318801	2.101801
H	-2.904210	0.977313	2.677259
H	-2.927123	-0.508472	1.696639
H	-3.758989	-1.955684	-1.590128
H	-2.326142	-2.942198	-1.916569
H	4.657601	2.728175	-0.802835
H	1.794143	-0.953711	2.158718

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	1.731931
S2	O10	1.462973
S2	C21	1.799305
S2	O11	1.460509
S2	C26	1.773179
F3	C28	1.339746
F4	C28	1.337775
F5	C28	1.337442
O6	H43	1.002775
O6	C16	1.303961
O7	C17	1.355115
O7	H44	0.965732
O8	C18	1.243706
O9	C25	1.412577
O9	C27	1.400319
C12	C16	1.384716
C12	C18	1.431225
C12	C17	1.470828
C13	C14	1.522930
C13	H29	1.089442
C13	H30	1.096303
C13	C15	1.499398
C14	H31	1.090283
C14	C16	1.488845
C14	H32	1.096792
C15	C17	1.336109
C15	H33	1.084059
C18	C19	1.496138
C19	C23	1.382299
C19	C22	1.391334
C20	C21	1.402414
C20	C25	1.504236
C20	C22	1.393954
C21	C24	1.386132
C23	H34	1.081686
C23	C24	1.382505
C24	H35	1.080483
C25	H36	1.091382
C25	H37	1.091091
C26	H39	1.088002
C26	H38	1.090424
C26	H40	1.084581
C27	H42	1.096983
C27	H41	1.096662
C27	C28	1.507623

Solvation input


CPCM Dielectric	-0.04979351Eh
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	-2266.90122655	Eh
Nuclear Repulsion	3238.12767315	Eh
Electronic Energy	-5505.02889970	Eh
One Electron Energy	-9563.12412154	Eh
Two Electron Energy	4058.09522184	Eh
Potential Energy	-4526.80984665	Eh
Kinetic Energy	2259.90862010	Eh
Virial Ratio	2.00309420
Dispersion correction	-0.026383496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40151	-19.09669	2.30482
y	8.75271	-10.82487	-2.07217
z	7.09988	-5.95613	1.14375
μ [Debye]			8.39727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90122655	Eh
Final Single Point Energy	-2266.92761005
CPCM Dielectric	-0.04979351	Eh
Nuclear Repulsion	3238.12767315	Eh
Dispersion correction	-0.026383496	Eh

Report data

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