tembotrione_CONF3_octanol

Title:	tembotrione_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376277
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_CONF3_octanol
Cl	1.051991	0.142915	-2.062777
S	-3.676102	1.427063	0.489365
F	-1.511318	-1.640922	0.931920
F	-0.325810	-3.050428	-0.173357
F	-2.235355	-3.646364	0.639173
O	5.115679	1.687191	-0.131527
O	1.522305	-0.853552	1.478926
O	2.840163	2.708303	-0.018185
O	-1.542140	-1.320147	-1.983843
O	-4.203021	0.088135	0.235731
O	-3.974911	2.035803	1.782990
C	3.191288	0.429923	0.405903
C	4.714312	-1.905509	-0.147430
C	5.446902	-0.631104	0.252460
C	3.402567	-2.002908	0.573444
C	4.547822	0.553372	0.165102
C	2.697883	-0.893359	0.815942
C	2.366191	1.583928	0.206102
C	0.872713	1.491165	0.237512
C	-1.239032	0.771602	-0.760491
C	-1.891265	1.420627	0.294410
C	0.154691	0.842498	-0.758239
C	0.186011	2.138908	1.249051
C	-1.194255	2.102407	1.281568
C	-1.923366	0.034953	-1.893685
C	-4.251200	2.537872	-0.769566
C	-2.280272	-2.252466	-1.246134
C	-1.582533	-2.638845	0.042714
H	5.341448	-2.765328	0.087381
H	4.570252	-1.920337	-1.234501
H	6.333966	-0.464283	-0.359891
H	5.786426	-0.706800	1.293023
H	3.036961	-2.971046	0.897214
H	0.727812	2.660209	2.026988
H	-1.714397	2.606513	2.082915
H	-3.007682	0.119887	-1.845832
H	-1.622327	0.501760	-2.834135
H	-3.814511	3.521660	-0.607078
H	-5.336577	2.597383	-0.678601
H	-3.988688	2.173785	-1.760734
H	-3.292781	-1.911490	-1.014095
H	-2.370805	-3.158199	-1.851630
H	4.401012	2.389303	-0.123374
H	1.250721	-1.748708	1.715258

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	1.731006
S2	C21	1.795464
S2	O11	1.460588
S2	C26	1.774695
S2	O10	1.461062
F3	C28	1.338510
F4	C28	1.339940
F5	C28	1.340535
O6	H43	1.001887
O6	C16	1.302304
O7	C17	1.350228
O7	H44	0.964839
O8	C18	1.240634
O9	C27	1.399383
O9	C25	1.410588
C12	C18	1.432632
C12	C16	1.383260
C12	C17	1.470597
C13	C14	1.523387
C13	H29	1.089828
C13	H30	1.096675
C13	C15	1.499940
C14	H31	1.090727
C14	H32	1.097168
C14	C16	1.489617
C15	C17	1.336594
C15	H33	1.084337
C18	C19	1.496686
C19	C22	1.388468
C19	C23	1.383597
C20	C22	1.395527
C20	C21	1.399806
C20	C25	1.514957
C21	C24	1.387490
C23	H34	1.081891
C23	C24	1.381131
C24	H35	1.080198
C25	H37	1.092236
C25	H36	1.088690
C26	H40	1.088065
C26	H39	1.090807
C26	H38	1.088549
C27	H41	1.093289
C27	H42	1.093240
C27	C28	1.515671

Solvation input


CPCM Dielectric	-0.04368240Eh
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	-2266.90363482	Eh
Nuclear Repulsion	3381.68826884	Eh
Electronic Energy	-5648.59190366	Eh
One Electron Energy	-9851.37109648	Eh
Two Electron Energy	4202.77919282	Eh
Potential Energy	-4526.80999388	Eh
Kinetic Energy	2259.90635906	Eh
Virial Ratio	2.00309627
Dispersion correction	-0.028913144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29300	-7.97945	0.31355
y	8.27659	-8.31569	-0.03910
z	-2.12158	0.71239	-1.40919
μ [Debye]			3.67082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90363482	Eh
Final Single Point Energy	-2266.93254796
CPCM Dielectric	-0.0436824	Eh
Nuclear Repulsion	3381.68826884	Eh
Dispersion correction	-0.028913144	Eh

Report data

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