butafenacil_CONF715_octanol

Title:	butafenacil_CONF715_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364815
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF715_octanol
Cl	3.294123	-3.178679	-0.492391
F	-6.266238	1.539528	0.212992
F	-6.749597	0.387816	-1.525532
F	-6.994178	-0.482248	0.415964
O	3.628421	-0.327109	-0.258373
O	4.584533	2.807206	0.897935
O	-2.251356	-1.271232	1.793040
O	-2.266443	-1.026673	-2.723637
O	3.585763	2.333543	-1.041442
O	2.172352	0.713619	1.070052
N	-2.253866	-1.123472	-0.459676
N	-4.123951	-0.449247	0.798717
C	4.698107	0.557697	0.135104
C	-0.909478	-1.602503	-0.476752
C	-4.786753	-0.197940	-0.376995
C	-2.843985	-0.970287	0.782272
C	5.807070	0.309743	-0.879429
C	5.173634	0.222680	1.538930
C	1.441808	-1.187312	-0.127512
C	0.117138	-0.756253	-0.113128
C	-2.861315	-0.855159	-1.680879
C	-4.217890	-0.378389	-1.578274
C	4.199866	1.994391	-0.062444
C	-0.638137	-2.903688	-0.862919
C	2.446504	-0.177989	0.303832
C	1.706084	-2.504053	-0.510471
C	-4.725217	-0.257755	2.122724
C	0.669905	-3.351903	-0.875868
C	-6.212873	0.314538	-0.313767
C	4.165990	4.182427	0.818069
C	4.537861	4.833705	2.104149
C	5.238865	5.956873	2.177856
H	6.644376	0.980355	-0.686966
H	6.171914	-0.714290	-0.794838
H	5.465347	0.474169	-1.900949
H	6.079620	0.780003	1.773821
H	4.438018	0.434796	2.311909
H	5.424951	-0.837619	1.586644
H	-0.107417	0.261385	0.178242
H	-4.738960	-0.174454	-2.500092
H	-1.437643	-3.576622	-1.143530
H	-5.382374	-1.085688	2.379795
H	-3.932249	-0.207978	2.858670
H	-5.263890	0.681761	2.173208
H	0.882121	-4.372316	-1.163221
H	3.083081	4.218090	0.670925
H	4.644066	4.672091	-0.033013
H	4.158827	4.368743	3.009261
H	5.445769	6.429016	3.129502
H	5.625370	6.450333	1.293616

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	C26	1.725490
F2	C29	1.334512
F3	C29	1.327334
F4	C29	1.333346
O5	C25	1.317285
O5	C13	1.442891
O6	C30	1.439719
O6	C23	1.315661
O7	C16	1.209723
O8	C21	1.212697
O9	C23	1.204402
O10	C25	1.207153
N11	C14	1.427285
N11	C16	1.383525
N11	C21	1.390080
N12	C27	1.466692
N12	C15	1.372866
N12	C16	1.382051
C13	C17	1.523338
C13	C18	1.519569
C13	C23	1.533414
C14	C20	1.379240
C14	C24	1.384136
C15	C29	1.516723
C15	C22	1.341357
C17	H33	1.089882
C17	H35	1.089639
C17	H34	1.090372
C18	H36	1.089309
C18	H38	1.090720
C18	H37	1.087943
C19	C26	1.396534
C19	C20	1.393115
C19	C25	1.488020
C20	H39	1.082085
C21	C22	1.441573
C22	H40	1.078356
C24	C28	1.382765
C24	H41	1.082032
C26	C28	1.387815
C27	H43	1.083002
C27	H44	1.084162
C27	H42	1.087848
C28	H45	1.081134
C30	H47	1.092093
C30	H46	1.093442
C30	C31	1.488776
C31	C32	1.326026
C31	H48	1.085856
C32	H50	1.083868
C32	H49	1.082293

Solvation input


CPCM Dielectric	-0.04621225Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81530262	Eh
Nuclear Repulsion	3450.10306497	Eh
Electronic Energy	-5543.91836759	Eh
One Electron Energy	-9738.15399491	Eh
Two Electron Energy	4194.23562733	Eh
Potential Energy	-4180.63310252	Eh
Kinetic Energy	2086.81779990	Eh
Virial Ratio	2.00335319
Dispersion correction	-0.026427360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.33364	-50.00830	-0.67466
y	20.53004	-20.41763	0.11240
z	13.68926	-12.40309	1.28617
μ [Debye]			3.70269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81530262	Eh
Final Single Point Energy	-2093.84172998
CPCM Dielectric	-0.04621225	Eh
Nuclear Repulsion	3450.10306497	Eh
Dispersion correction	-0.026427360	Eh

Report data

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