tembotrione_CONF4_octanol

Title:	tembotrione_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376268
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_CONF4_octanol
Cl	1.157765	-0.063336	-2.090322
S	-3.724705	1.527063	0.008682
F	-2.938951	-3.226284	0.759956
F	-1.630033	-1.627013	1.349911
F	-0.834199	-3.607116	1.033901
O	5.069287	1.866415	-0.145653
O	1.549904	-0.857747	1.356161
O	2.739937	2.736833	-0.175082
O	-2.400928	-1.468236	-1.334107
O	-4.031627	2.612551	0.936435
O	-4.167508	1.672513	-1.375309
C	3.208786	0.507391	0.369786
C	4.934742	-1.744276	0.049079
C	5.541941	-0.391915	0.398100
C	3.581321	-1.894311	0.676431
C	4.565850	0.713990	0.189756
C	2.782509	-0.830333	0.804978
C	2.323682	1.598063	0.089608
C	0.834486	1.438678	0.091034
C	-1.220648	0.612475	-0.946685
C	-1.931870	1.331174	0.028040
C	0.169005	0.710904	-0.890118
C	0.095004	2.110964	1.044310
C	-1.287032	2.061751	1.012389
C	-1.897836	-0.296547	-1.947419
C	-4.424996	0.047038	0.692209
C	-1.451458	-2.398400	-0.884049
C	-1.717633	-2.711944	0.570825
H	5.602731	-2.532228	0.396640
H	4.877894	-1.851921	-1.040674
H	6.447312	-0.195074	-0.177382
H	5.827300	-0.373033	1.457343
H	3.255174	-2.871692	1.014521
H	0.593567	2.683179	1.815488
H	-1.848212	2.609449	1.755323
H	-2.753249	0.195869	-2.400125
H	-1.218544	-0.548042	-2.762292
H	-3.998974	-0.138956	1.675289
H	-4.263838	-0.795320	0.028469
H	-5.494647	0.237636	0.791353
H	-1.526727	-3.326044	-1.460543
H	-0.419411	-2.049114	-0.972426
H	4.306495	2.514358	-0.218361
H	1.325092	-1.763113	1.602737

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	1.737119
S2	C26	1.774286
S2	O11	1.460363
S2	C21	1.803609
S2	O10	1.460552
F3	C28	1.338631
F4	C28	1.338553
F5	C28	1.340234
O6	H43	1.003478
O6	C16	1.301550
O7	C17	1.350507
O7	H44	0.964898
O8	C18	1.241018
O9	C27	1.403300
O9	C25	1.414959
C12	C18	1.432297
C12	C16	1.384455
C12	C17	1.469901
C13	C14	1.522953
C13	H29	1.089897
C13	H30	1.096531
C13	C15	1.499276
C14	H31	1.090698
C14	H32	1.097170
C14	C16	1.489694
C15	C17	1.336665
C15	H33	1.084412
C18	C19	1.497702
C19	C23	1.381136
C19	C22	1.391107
C20	C21	1.404441
C20	C25	1.512076
C20	C22	1.394282
C21	C24	1.385100
C23	H34	1.081994
C23	C24	1.383280
C24	H35	1.080207
C25	H37	1.090278
C25	H36	1.085886
C26	H38	1.087444
C26	H40	1.091013
C26	H39	1.084477
C27	C28	1.511892
C27	H41	1.094776
C27	H42	1.093130

Solvation input


CPCM Dielectric	-0.04050064Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90296132	Eh
Nuclear Repulsion	3360.52658617	Eh
Electronic Energy	-5627.42954749	Eh
One Electron Energy	-9806.95178712	Eh
Two Electron Energy	4179.52223963	Eh
Potential Energy	-4526.81227111	Eh
Kinetic Energy	2259.90930979	Eh
Virial Ratio	2.00309466
Dispersion correction	-0.029491933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10431	-11.88253	2.22178
y	0.45154	-3.71192	-3.26037
z	1.49747	-0.86531	0.63216
μ [Debye]			10.15636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90296132	Eh
Final Single Point Energy	-2266.93245325
CPCM Dielectric	-0.04050064	Eh
Nuclear Repulsion	3360.52658617	Eh
Dispersion correction	-0.029491933	Eh

Report data

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