tembotrione_CONF19_octanol

Title:	tembotrione_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376280
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_CONF19_octanol
Cl	0.949302	-0.167759	-1.880567
S	-3.725256	1.785151	0.153602
F	-0.242850	-3.317551	0.209064
F	-1.865658	-4.202191	-0.883389
F	-2.047658	-3.889875	1.241161
O	5.083625	1.763468	-0.258361
O	1.442030	-0.577946	1.547498
O	2.823081	2.799752	-0.298641
O	-1.669544	-1.511889	-1.329913
O	-4.176668	2.173175	-1.181068
O	-4.231275	0.536967	0.720481
C	3.142164	0.581755	0.382388
C	4.670476	-1.802677	0.125155
C	5.397666	-0.493805	0.401670
C	3.341649	-1.818107	0.820385
C	4.505282	0.674323	0.158207
C	2.635504	-0.688121	0.924381
C	2.329914	1.711185	0.039152
C	0.835033	1.657133	0.072261
C	-1.303657	0.807911	-0.747535
C	-1.934547	1.705767	0.122154
C	0.090818	0.825980	-0.756694
C	0.169193	2.536645	0.907623
C	-1.212212	2.564199	0.935425
C	-2.028060	-0.185625	-1.634059
C	-4.154455	3.102153	1.263088
C	-2.174028	-1.984932	-0.113686
C	-1.578029	-3.353392	0.108609
H	5.288107	-2.632639	0.468058
H	4.552812	-1.936059	-0.956885
H	6.302159	-0.396574	-0.199967
H	5.707419	-0.454499	1.453475
H	2.966157	-2.745180	1.238826
H	0.727912	3.204313	1.550024
H	-1.698812	3.263728	1.598653
H	-3.111116	-0.065279	-1.598928
H	-1.737986	-0.018389	-2.672528
H	-5.244735	3.138272	1.235740
H	-3.758405	4.052167	0.911976
H	-3.831626	2.887132	2.278792
H	-1.898582	-1.352241	0.739072
H	-3.266654	-2.074954	-0.124667
H	4.368069	2.461423	-0.350994
H	1.142952	-1.449214	1.835224

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	1.728468
S2	O11	1.461291
S2	C21	1.792744
S2	O10	1.461396
S2	C26	1.774730
F3	C28	1.339432
F4	C28	1.336881
F5	C28	1.338297
O6	H43	1.003864
O6	C16	1.301632
O7	C17	1.350849
O7	H44	0.965061
O8	C18	1.241892
O9	C25	1.407130
O9	C27	1.399100
C12	C16	1.384528
C12	C18	1.432890
C12	C17	1.470730
C13	C14	1.522633
C13	H29	1.089902
C13	C15	1.499788
C13	H30	1.096561
C14	H31	1.090655
C14	H32	1.097172
C14	C16	1.490016
C15	C17	1.336534
C15	H33	1.084229
C18	C19	1.496224
C19	C22	1.389906
C19	C23	1.383732
C20	C22	1.394622
C20	C21	1.400188
C20	C25	1.515849
C21	C24	1.385671
C23	H34	1.081955
C23	C24	1.381959
C24	H35	1.079811
C25	H36	1.090288
C25	H37	1.091113
C26	H40	1.087248
C26	H38	1.091221
C26	H39	1.087503
C27	H42	1.096383
C27	H41	1.096980
C27	C28	1.509077

Solvation input


CPCM Dielectric	-0.04489401Eh
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	-2266.90472747	Eh
Nuclear Repulsion	3307.63151717	Eh
Electronic Energy	-5574.53624465	Eh
One Electron Energy	-9702.43618911	Eh
Two Electron Energy	4127.89994447	Eh
Potential Energy	-4526.81597010	Eh
Kinetic Energy	2259.91124263	Eh
Virial Ratio	2.00309458
Dispersion correction	-0.027504033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19888	-8.51613	0.68276
y	16.50051	-15.33620	1.16431
z	9.43181	-7.03948	2.39233
μ [Debye]			6.98185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90472747	Eh
Final Single Point Energy	-2266.93223151
CPCM Dielectric	-0.04489401	Eh
Nuclear Repulsion	3307.63151717	Eh
Dispersion correction	-0.027504033	Eh

Report data

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