butafenacil_CONF709_water

Title:	butafenacil_CONF709_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364624
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_CONF709_water
Cl	3.396426	-3.576791	0.419525
F	-5.386489	2.424581	-0.672145
F	-5.969886	0.929637	-2.086429
F	-6.371846	0.623687	-0.004352
O	3.165780	0.296862	-1.011713
O	2.914070	2.141026	0.795179
O	-1.813272	-0.334092	1.803889
O	-1.724691	-1.361352	-2.597821
O	5.113762	2.544652	0.847224
O	3.917950	-0.589976	0.903616
N	-1.767962	-0.819642	-0.398284
N	-3.531028	0.431702	0.522275
C	4.170441	1.335038	-1.021408
C	-0.516663	-1.479631	-0.201105
C	-4.132870	0.427384	-0.712353
C	-2.343913	-0.243900	0.717650
C	3.727426	2.306582	-2.108380
C	5.545229	0.770923	-1.332877
C	1.877114	-1.371486	-0.033916
C	0.653126	-0.745128	-0.243607
C	-2.307322	-0.822799	-1.676613
C	-3.578880	-0.156580	-1.785358
C	4.141437	2.062782	0.323391
C	-0.484680	-2.845852	0.017520
C	3.106155	-0.536464	0.015008
C	1.902396	-2.744424	0.196618
C	-4.125497	1.053407	1.711295
C	0.729745	-3.482322	0.207633
C	-5.478553	1.108315	-0.866564
C	2.716409	2.551676	2.164737
C	1.360591	2.063889	2.549891
C	1.178308	0.986449	3.301798
H	4.411069	3.153700	-2.146702
H	3.750814	1.813463	-3.080218
H	2.720724	2.684808	-1.933340
H	5.498509	0.195561	-2.257159
H	6.251719	1.584222	-1.490652
H	5.936649	0.131304	-0.545284
H	0.611166	0.322293	-0.416659
H	-4.055173	-0.152243	-2.752493
H	-1.400715	-3.420506	0.039735
H	-4.553453	2.018630	1.471204
H	-4.875846	0.407500	2.159632
H	-3.344005	1.230051	2.438949
H	0.759527	-4.550883	0.367542
H	2.794780	3.638151	2.227991
H	3.485899	2.107162	2.798073
H	0.508163	2.614186	2.166831
H	0.187624	0.637328	3.558685
H	2.013387	0.416217	3.690503

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	1.724717
F2	C29	1.333728
F3	C29	1.327179
F4	C29	1.332759
O5	C25	1.323686
O5	C13	1.444731
O6	C30	1.443396
O6	C23	1.317246
O7	C16	1.212283
O8	C21	1.215781
O9	C23	1.204996
O10	C25	1.204782
N11	C14	1.428361
N11	C21	1.387460
N11	C16	1.381487
N12	C15	1.373513
N12	C27	1.467542
N12	C16	1.379801
C13	C18	1.518315
C13	C23	1.529358
C13	C17	1.523702
C14	C24	1.383972
C14	C20	1.381922
C15	C29	1.516018
C15	C22	1.341364
C17	H34	1.090038
C17	H35	1.089561
C17	H33	1.089241
C18	H37	1.088796
C18	H36	1.089735
C18	H38	1.087486
C19	C25	1.486673
C19	C26	1.392388
C19	C20	1.390842
C20	H39	1.082172
C21	C22	1.439629
C22	H40	1.078065
C24	H41	1.081592
C24	C28	1.384220
C26	C28	1.385541
C27	H42	1.082795
C27	H44	1.082318
C27	H43	1.086842
C28	H45	1.080870
C30	H46	1.091133
C30	C31	1.491483
C30	H47	1.091248
C31	C32	1.326449
C31	H48	1.084525
C32	H50	1.083334
C32	H49	1.081356

Solvation input


CPCM Dielectric	-0.05749925Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80504290	Eh
Nuclear Repulsion	3603.90183314	Eh
Electronic Energy	-5697.70687603	Eh
One Electron Energy	-10044.97801161	Eh
Two Electron Energy	4347.27113558	Eh
Potential Energy	-4180.63694699	Eh
Kinetic Energy	2086.83190409	Eh
Virial Ratio	2.00334150
Dispersion correction	-0.029915251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.07268	-34.48019	-3.40751
y	14.95074	-13.83920	1.11154
z	7.99696	-8.19430	-0.19734
μ [Debye]			9.12416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8050429	Eh
Final Single Point Energy	-2093.83495815
CPCM Dielectric	-0.05749925	Eh
Nuclear Repulsion	3603.90183314	Eh
Dispersion correction	-0.029915251	Eh

Report data

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