tembotrione_CONF53_octanol

Title:	tembotrione_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376259
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_CONF53_octanol
Cl	1.023591	-0.850838	1.733079
S	-3.149238	1.648110	-0.962079
F	-2.357739	-4.125782	0.189397
F	-4.457703	-4.192787	0.696009
F	-3.049669	-3.277997	2.040739
O	5.307847	1.548265	1.471722
O	2.274997	-0.277149	-1.625069
O	2.881325	1.902502	1.793451
O	-2.410089	-1.397204	-0.161536
O	-4.080459	1.089550	0.013600
O	-3.313903	3.059818	-1.305029
C	3.716142	0.854921	-0.127752
C	5.897593	0.581426	-1.957250
C	6.167190	0.483692	-0.462406
C	4.540178	0.035518	-2.284762
C	5.017973	0.999808	0.330249
C	3.529624	0.177732	-1.420401
C	2.664404	1.367127	0.694335
C	1.232772	1.351136	0.254749
C	-1.013007	0.406227	0.424242
C	-1.446688	1.441709	-0.417956
C	0.344965	0.397045	0.737404
C	0.765663	2.355433	-0.568773
C	-0.575321	2.403954	-0.903715
C	-1.939494	-0.657979	0.949566
C	-3.233648	0.722446	-2.475493
C	-3.593160	-2.113404	0.032432
C	-3.356919	-3.431368	0.743475
H	6.668582	0.026896	-2.492240
H	5.992833	1.624762	-2.281620
H	7.078827	1.010515	-0.178156
H	6.302932	-0.567263	-0.177214
H	4.382897	-0.465230	-3.233770
H	1.444619	3.105121	-0.953403
H	-0.925791	3.199225	-1.546002
H	-1.407204	-1.300790	1.648779
H	-2.762125	-0.201385	1.503186
H	-2.541973	1.155692	-3.195852
H	-4.254786	0.807201	-2.849916
H	-2.985598	-0.319603	-2.299113
H	-4.348619	-1.546103	0.586595
H	-4.001909	-2.334579	-0.956299
H	4.436889	1.812782	1.903209
H	2.205754	-0.664796	-2.506415

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	1.734680
S2	C21	1.799263
S2	O10	1.459833
S2	C26	1.776063
S2	O11	1.462070
F3	C28	1.337002
F4	C28	1.339305
F5	C28	1.341946
O6	C16	1.299151
O6	H43	1.007332
O7	C17	1.350146
O7	H44	0.965316
O8	C18	1.241667
O9	C27	1.396504
O9	C25	1.415083
C12	C16	1.387631
C12	C18	1.429802
C12	C17	1.471161
C13	C15	1.499285
C13	H29	1.090019
C13	C14	1.522102
C13	H30	1.096739
C14	H32	1.097391
C14	C16	1.488414
C14	H31	1.090607
C15	H33	1.084482
C15	C17	1.337372
C18	C19	1.497685
C19	C22	1.389765
C19	C23	1.380214
C20	C22	1.393644
C20	C21	1.403424
C20	C25	1.505615
C21	C24	1.386058
C23	H34	1.082106
C23	C24	1.383032
C24	H35	1.080656
C25	H37	1.091648
C25	H36	1.088778
C26	H38	1.088592
C26	H39	1.090916
C26	H40	1.085590
C27	H41	1.095283
C27	H42	1.092512
C27	C28	1.516054

Solvation input


CPCM Dielectric	-0.04326317Eh
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	-2266.90575174	Eh
Nuclear Repulsion	3201.65674424	Eh
Electronic Energy	-5468.56249598	Eh
One Electron Energy	-9490.34668351	Eh
Two Electron Energy	4021.78418754	Eh
Potential Energy	-4526.81074130	Eh
Kinetic Energy	2259.90498956	Eh
Virial Ratio	2.00309781
Dispersion correction	-0.025951335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24016	-20.21882	2.02134
y	17.15875	-17.91409	-0.75534
z	-20.84616	17.71799	-3.12817
μ [Debye]			9.65944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90575174	Eh
Final Single Point Energy	-2266.93170308
CPCM Dielectric	-0.04326317	Eh
Nuclear Repulsion	3201.65674424	Eh
Dispersion correction	-0.025951335	Eh

Report data

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