tembotrione_CONF35_water

Title:	tembotrione_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376223
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_CONF35_water
Cl	0.899500	-0.386082	-1.715650
S	-3.633932	2.063693	0.217113
F	-1.969162	-3.637950	1.129330
F	-0.048702	-3.470374	0.179972
F	-1.483665	-4.907673	-0.545799
O	5.155844	1.662424	-0.333756
O	1.327057	-0.294911	1.571146
O	2.967854	2.760606	-0.652003
O	-1.731174	-1.396304	-0.433982
O	-3.886217	3.320004	0.919077
O	-4.306734	1.863552	-1.066079
C	3.135358	0.653004	0.357309
C	4.577216	-1.798564	0.504640
C	5.341642	-0.489905	0.651429
C	3.213498	-1.674454	1.114918
C	4.513742	0.662561	0.199780
C	2.551111	-0.516653	1.033347
C	2.398821	1.759865	-0.175566
C	0.904425	1.799751	-0.165423
C	-1.278975	0.862891	-0.722676
C	-1.858972	1.915679	-0.008380
C	0.113253	0.849804	-0.798514
C	0.286342	2.852232	0.491002
C	-1.092074	2.913639	0.574019
C	-2.027823	-0.312424	-1.290644
C	-4.054378	0.741333	1.321486
C	-1.915742	-2.652675	-1.022124
C	-1.351587	-3.669452	-0.058687
H	5.139116	-2.596177	0.989869
H	4.514701	-2.069648	-0.555954
H	6.282592	-0.505074	0.100996
H	5.589104	-0.318966	1.706219
H	2.773710	-2.524258	1.624297
H	0.883782	3.615596	0.971348
H	-1.552507	3.731147	1.109043
H	-3.102165	-0.147655	-1.355330
H	-1.688937	-0.506258	-2.313757
H	-3.511562	0.873434	2.255129
H	-3.819827	-0.225458	0.883490
H	-5.127675	0.810891	1.502077
H	-2.972673	-2.881290	-1.205068
H	-1.383770	-2.742253	-1.977734
H	4.466564	2.359696	-0.566976
H	0.940632	-1.133739	1.852672

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	1.728218
S2	O10	1.461068
S2	C21	1.795338
S2	O11	1.462635
S2	C26	1.773429
F3	C28	1.339319
F4	C28	1.339440
F5	C28	1.337129
O6	C16	1.302567
O6	H43	1.007813
O7	C17	1.355251
O7	H44	0.965512
O8	C18	1.245903
O9	C27	1.399444
O9	C25	1.413034
C12	C16	1.387389
C12	C18	1.432335
C12	C17	1.471893
C13	H29	1.089663
C13	C14	1.522656
C13	H30	1.096474
C13	C15	1.499190
C14	H32	1.096832
C14	H31	1.090226
C14	C16	1.489155
C15	H33	1.083996
C15	C17	1.336381
C18	C19	1.494963
C19	C22	1.388941
C19	C23	1.385870
C20	C22	1.394353
C20	C21	1.398205
C20	C25	1.504901
C21	C24	1.386811
C23	H34	1.081846
C23	C24	1.382278
C24	H35	1.080078
C25	H36	1.088827
C25	H37	1.095069
C26	H38	1.088021
C26	H40	1.090604
C26	H39	1.086986
C27	H42	1.097365
C27	H41	1.096739
C27	C28	1.510072

Solvation input


CPCM Dielectric	-0.05149459Eh
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	-2266.90148087	Eh
Nuclear Repulsion	3296.90168331	Eh
Electronic Energy	-5563.80316419	Eh
One Electron Energy	-9680.25027902	Eh
Two Electron Energy	4116.44711483	Eh
Potential Energy	-4526.79285723	Eh
Kinetic Energy	2259.89137635	Eh
Virial Ratio	2.00310197
Dispersion correction	-0.026888303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84854	-7.98309	0.86545
y	7.87751	-10.70364	-2.82613
z	6.55081	-5.70961	0.84120
μ [Debye]			7.81108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90148087	Eh
Final Single Point Energy	-2266.92836918
CPCM Dielectric	-0.05149459	Eh
Nuclear Repulsion	3296.90168331	Eh
Dispersion correction	-0.026888303	Eh

Report data

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