tembotrione_CONF34_water

Title:	tembotrione_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376224
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_CONF34_water
Cl	1.098136	-0.496290	-1.543026
S	-3.550946	1.854722	0.238763
F	-3.000535	-4.849349	-0.553139
F	-3.335450	-3.303801	0.908265
F	-1.344347	-4.041526	0.566432
O	5.214115	1.964107	-0.589156
O	1.769790	-0.179648	1.779663
O	2.907843	2.836901	-0.756548
O	-1.743845	-1.554342	-0.514839
O	-3.842596	3.039089	1.044828
O	-4.146175	1.786720	-1.095852
C	3.372328	0.829123	0.355186
C	5.056032	-1.462239	0.542757
C	5.696570	-0.081046	0.514028
C	3.742243	-1.413725	1.264103
C	4.722954	0.951271	0.065333
C	2.963497	-0.332742	1.157708
C	2.487606	1.822784	-0.166832
C	0.999401	1.727140	-0.048573
C	-1.140732	0.712317	-0.638106
C	-1.766205	1.729388	0.091446
C	0.253240	0.731717	-0.668426
C	0.336299	2.736759	0.628477
C	-1.042890	2.731256	0.718659
C	-1.869021	-0.406523	-1.329504
C	-4.035212	0.435439	1.185078
C	-2.299305	-2.689655	-1.120585
C	-2.492187	-3.723767	-0.042566
H	5.734234	-2.158418	1.035051
H	4.930826	-1.829388	-0.482414
H	6.580094	-0.056346	-0.124399
H	6.022653	0.199787	1.523033
H	3.431428	-2.257367	1.870180
H	0.899151	3.526100	1.108483
H	-1.537886	3.513112	1.275245
H	-2.919964	-0.174814	-1.503443
H	-1.429604	-0.574255	-2.318674
H	-5.108970	0.522196	1.352161
H	-3.511227	0.447087	2.138569
H	-3.824816	-0.487152	0.651725
H	-3.274274	-2.480760	-1.574494
H	-1.648340	-3.099022	-1.901413
H	4.443219	2.579411	-0.793969
H	1.531831	-1.001297	2.227012

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	1.728229
S2	O10	1.462028
S2	C21	1.795191
S2	O11	1.462915
S2	C26	1.773243
F3	C28	1.336427
F4	C28	1.338486
F5	C28	1.337679
O6	C16	1.302087
O6	H43	1.007387
O7	C17	1.354696
O7	H44	0.965325
O8	C18	1.246113
O9	C25	1.413095
O9	C27	1.401570
C12	C16	1.386768
C12	C18	1.429195
C12	C17	1.470073
C13	C14	1.522763
C13	H29	1.089485
C13	H30	1.096107
C13	C15	1.499578
C14	H31	1.090327
C14	C16	1.488265
C14	H32	1.096945
C15	C17	1.336521
C15	H33	1.084282
C18	C19	1.495957
C19	C22	1.389907
C19	C23	1.384714
C20	C22	1.394437
C20	C21	1.399248
C20	C25	1.503409
C21	C24	1.385756
C23	H34	1.081789
C23	C24	1.382145
C24	H35	1.079865
C25	H36	1.090149
C25	H37	1.095298
C26	H39	1.088045
C26	H38	1.090137
C26	H40	1.086235
C27	H41	1.095552
C27	H42	1.095915
C27	C28	1.506226

Solvation input


CPCM Dielectric	-0.05317009Eh
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	-2266.90349455	Eh
Nuclear Repulsion	3236.49784439	Eh
Electronic Energy	-5503.40133893	Eh
One Electron Energy	-9559.49155921	Eh
Two Electron Energy	4056.09022028	Eh
Potential Energy	-4526.81449103	Eh
Kinetic Energy	2259.91099648	Eh
Virial Ratio	2.00309415
Dispersion correction	-0.025795166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12059	-14.60337	1.51723
y	9.28203	-11.92559	-2.64356
z	5.33956	-4.52124	0.81832
μ [Debye]			8.02178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90349455	Eh
Final Single Point Energy	-2266.92928971
CPCM Dielectric	-0.05317009	Eh
Nuclear Repulsion	3236.49784439	Eh
Dispersion correction	-0.025795166	Eh

Report data

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