butafenacil_CONF647_water

Title:	butafenacil_CONF647_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364642
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_CONF647_water
Cl	3.397989	-3.574366	-1.422882
F	-5.531757	2.133521	-0.185034
F	-6.513137	0.246619	0.066383
F	-5.554692	1.207642	1.745906
O	2.950601	-0.248110	1.111307
O	2.604213	1.993614	-0.165073
O	-2.284331	-2.485146	1.230543
O	-1.295938	0.576599	-1.955632
O	4.741178	2.604812	0.110722
O	3.966199	-0.614823	-0.851188
N	-1.812941	-0.981850	-0.389196
N	-3.855657	-0.909262	0.772506
C	3.838670	0.829010	1.472023
C	-0.559318	-1.627911	-0.610414
C	-4.154985	0.255366	0.110837
C	-2.632557	-1.520154	0.584875
C	5.248063	0.336209	1.748525
C	3.226745	1.435553	2.730515
C	1.837299	-1.583809	-0.429866
C	0.595593	-1.019352	-0.159296
C	-2.084629	0.164353	-1.126591
C	-3.338447	0.793911	-0.807176
C	3.803842	1.897227	0.377596
C	-0.499863	-2.826970	-1.298801
C	3.047969	-0.792666	-0.091974
C	1.890787	-2.794791	-1.116162
C	-4.723345	-1.527570	1.781447
C	0.728159	-3.422780	-1.532954
C	-5.452589	0.965275	0.439307
C	2.368438	3.016177	-1.152660
C	2.190989	4.350528	-0.511277
C	2.902726	5.419612	-0.841542
H	5.834811	1.133414	2.201935
H	5.208833	-0.484883	2.463993
H	5.770929	-0.003757	0.858377
H	3.806728	2.302625	3.043582
H	2.195583	1.750241	2.572774
H	3.248935	0.707412	3.541485
H	0.530579	-0.082059	0.376628
H	-3.579467	1.707177	-1.327186
H	-1.403252	-3.303133	-1.655934
H	-5.768164	-1.381328	1.539470
H	-4.552943	-2.597870	1.780311
H	-4.511950	-1.137072	2.774677
H	0.776489	-4.368927	-2.053262
H	1.449241	2.696404	-1.643909
H	3.168513	3.023536	-1.894483
H	1.410205	4.423085	0.239375
H	2.718494	6.382613	-0.383711
H	3.686233	5.375822	-1.588888

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	1.724376
F2	C29	1.326977
F3	C29	1.334279
F4	C29	1.332804
O5	C13	1.441863
O5	C25	1.324352
O6	C23	1.320186
O6	C30	1.441025
O7	C16	1.212171
O8	C21	1.216260
O9	C23	1.204366
O10	C25	1.204649
N11	C21	1.389729
N11	C16	1.382156
N11	C14	1.427551
N12	C15	1.372502
N12	C16	1.379988
N12	C27	1.467361
C13	C18	1.525172
C13	C17	1.518451
C13	C23	1.529729
C14	C20	1.381185
C14	C24	1.383891
C15	C29	1.515137
C15	C22	1.341459
C17	H34	1.089782
C17	H33	1.088756
C17	H35	1.086890
C18	H37	1.089590
C18	H36	1.089130
C18	H38	1.090117
C19	C25	1.485194
C19	C26	1.392961
C19	C20	1.390559
C20	H39	1.081647
C21	C22	1.438898
C22	H40	1.078219
C24	H41	1.081844
C24	C28	1.384866
C26	C28	1.385565
C27	H43	1.083781
C27	H42	1.082398
C27	H44	1.087972
C28	H45	1.080856
C30	H46	1.090185
C30	C31	1.491091
C30	H47	1.091089
C31	C32	1.326117
C31	H48	1.085526
C32	H49	1.082091
C32	H50	1.083664

Solvation input


CPCM Dielectric	-0.05857294Eh
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	-2093.80506463	Eh
Nuclear Repulsion	3555.68361709	Eh
Electronic Energy	-5649.48868172	Eh
One Electron Energy	-9948.55363951	Eh
Two Electron Energy	4299.06495779	Eh
Potential Energy	-4180.62615792	Eh
Kinetic Energy	2086.82109329	Eh
Virial Ratio	2.00334670
Dispersion correction	-0.027955323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.71716	-34.55014	-3.83298
y	16.94290	-16.81129	0.13160
z	11.02501	-9.36744	1.65757
μ [Debye]			10.61990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80506463	Eh
Final Single Point Energy	-2093.83301995
CPCM Dielectric	-0.05857294	Eh
Nuclear Repulsion	3555.68361709	Eh
Dispersion correction	-0.027955323	Eh

Report data

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