butafenacil_CONF12_octanol

Title:	butafenacil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364962
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_CONF12_octanol
Cl	3.432891	-3.282212	-0.306149
F	-6.701457	-0.042069	-0.704133
F	-6.179464	1.248580	0.948825
F	-5.895992	1.911501	-1.064043
O	3.951366	-0.448798	0.059317
O	3.759322	2.074247	-0.684032
O	-2.480621	-2.064430	1.468137
O	-1.324715	0.621282	-1.987156
O	4.918622	2.725957	1.120384
O	2.624335	0.498260	1.583217
N	-1.920882	-0.767219	-0.294322
N	-4.102161	-0.739982	0.589606
C	5.051663	0.427143	0.382524
C	-0.620405	-1.356221	-0.294239
C	-4.408619	0.277287	-0.278360
C	-2.815517	-1.241402	0.647804
C	6.058159	0.224909	-0.743804
C	5.668463	0.068623	1.722622
C	1.733616	-1.194635	0.192349
C	0.449967	-0.654471	0.220323
C	-2.179236	0.243748	-1.213013
C	-3.516810	0.776012	-1.147919
C	4.559087	1.877195	0.348208
C	-0.437913	-2.621679	-0.825448
C	2.812402	-0.309782	0.707353
C	1.905137	-2.480722	-0.320888
C	-5.037666	-1.301346	1.568828
C	0.822717	-3.189578	-0.820560
C	-5.810433	0.852738	-0.268807
C	3.098445	3.344443	-0.841690
C	1.843094	3.378712	-0.032640
C	0.636520	3.270002	-0.574486
H	6.443634	-0.794851	-0.721983
H	5.619665	0.407422	-1.724423
H	6.900805	0.903702	-0.614543
H	6.585121	0.637388	1.873224
H	5.010882	0.262724	2.567125
H	5.935843	-0.988301	1.727335
H	0.295567	0.333492	0.634726
H	-3.761306	1.574276	-1.830101
H	-1.273177	-3.172668	-1.237328
H	-4.783975	-2.341649	1.738393
H	-4.980495	-0.767862	2.515932
H	-6.054261	-1.285868	1.197539
H	0.963029	-4.188109	-1.210644
H	2.877860	3.413690	-1.905744
H	3.775282	4.158528	-0.577863
H	1.949880	3.488388	1.041751
H	-0.259497	3.296175	0.032588
H	0.497410	3.161922	-1.643932

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	1.725293
F2	C29	1.335707
F3	C29	1.332480
F4	C29	1.326914
O5	C13	1.443048
O5	C25	1.317769
O6	C30	1.440490
O6	C23	1.320596
O7	C16	1.209329
O8	C21	1.213275
O9	C23	1.202463
O10	C25	1.206416
N11	C16	1.383048
N11	C14	1.427643
N11	C21	1.390250
N12	C16	1.382122
N12	C27	1.466006
N12	C15	1.371903
C13	C23	1.531816
C13	C18	1.518170
C13	C17	1.523991
C14	C20	1.379465
C14	C24	1.384511
C15	C29	1.515361
C15	C22	1.341709
C17	H34	1.089588
C17	H33	1.090402
C17	H35	1.089734
C18	H37	1.087784
C18	H38	1.090231
C18	H36	1.089237
C19	C25	1.487270
C19	C26	1.395296
C19	C20	1.392952
C20	H39	1.082423
C21	C22	1.441057
C22	H40	1.078135
C24	C28	1.382650
C24	H41	1.082081
C26	C28	1.387005
C27	H43	1.088522
C27	H44	1.082386
C27	H42	1.084132
C28	H45	1.081165
C30	C31	1.493868
C30	H46	1.088882
C30	H47	1.091076
C31	H48	1.085241
C31	C32	1.327116
C32	H49	1.082622
C32	H50	1.083858

Solvation input


CPCM Dielectric	-0.04514127Eh
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	-2093.81488764	Eh
Nuclear Repulsion	3571.72071361	Eh
Electronic Energy	-5665.53560125	Eh
One Electron Energy	-9981.12807404	Eh
Two Electron Energy	4315.59247279	Eh
Potential Energy	-4180.64413538	Eh
Kinetic Energy	2086.82924774	Eh
Virial Ratio	2.00334749
Dispersion correction	-0.029574421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.87115	-38.98349	-2.11234
y	9.45105	-10.33899	-0.88794
z	3.32997	-4.32392	-0.99395
μ [Debye]			6.34857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81488764	Eh
Final Single Point Energy	-2093.84446206
CPCM Dielectric	-0.04514127	Eh
Nuclear Repulsion	3571.72071361	Eh
Dispersion correction	-0.029574421	Eh

Report data

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