butafenacil_CONF817_octanol

Title:	butafenacil_CONF817_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364785
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_CONF817_octanol
Cl	3.197779	-3.150107	-0.153339
F	-6.883743	0.123020	-1.533583
F	-6.972509	0.040463	0.604134
F	-6.237323	1.812327	-0.386811
O	2.185285	1.013628	-0.061200
O	5.473607	2.273863	-0.082117
O	-2.148442	-0.416491	1.822208
O	-2.525051	-1.782980	-2.472296
O	4.511905	0.839251	1.338897
O	3.506767	-0.390294	-1.195125
N	-2.328483	-1.062547	-0.333505
N	-4.082782	0.080121	0.736582
C	3.118615	2.101536	-0.165345
C	-0.990404	-1.556254	-0.282825
C	-4.838436	-0.082798	-0.397656
C	-2.814387	-0.464215	0.813447
C	2.560955	3.179365	0.759655
C	3.209095	2.619517	-1.593046
C	1.376147	-1.131532	-0.418301
C	0.060904	-0.674866	-0.434625
C	-3.033471	-1.233089	-1.518577
C	-4.375274	-0.707807	-1.490357
C	4.444531	1.635873	0.440348
C	-0.755627	-2.907031	-0.096437
C	2.482560	-0.155585	-0.611003
C	1.604973	-2.496662	-0.238269
C	-4.566252	0.730986	1.957738
C	0.545125	-3.375680	-0.070963
C	-6.246437	0.477687	-0.424273
C	6.770537	2.052091	0.504187
C	6.921253	2.809243	1.780806
C	7.252779	2.243118	2.933116
H	2.417617	2.804511	1.773324
H	3.243224	4.027839	0.802658
H	1.602952	3.538892	0.382319
H	3.731771	3.574684	-1.614726
H	3.719358	1.940082	-2.272085
H	2.202069	2.795066	-1.973752
H	-0.146933	0.376002	-0.585868
H	-4.971467	-0.831136	-2.380205
H	-1.579408	-3.596426	0.033770
H	-3.717436	1.128342	2.501146
H	-5.209566	1.570665	1.727200
H	-5.089391	0.024017	2.598525
H	0.733990	-4.428967	0.083753
H	7.467414	2.422608	-0.247725
H	6.953622	0.984905	0.639163
H	6.774678	3.883672	1.723113
H	7.395108	2.832058	3.830157
H	7.405806	1.173921	3.022832

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	1.723727
F2	C29	1.327598
F3	C29	1.332654
F4	C29	1.335197
O5	C25	1.325788
O5	C13	1.437183
O6	C30	1.440473
O6	C23	1.318711
O7	C16	1.209694
O8	C21	1.212622
O9	C23	1.202720
O10	C25	1.202201
N11	C16	1.381884
N11	C14	1.427155
N11	C21	1.389420
N12	C16	1.382402
N12	C27	1.465807
N12	C15	1.372608
C13	C23	1.530281
C13	C17	1.525885
C13	C18	1.521454
C14	C24	1.383640
C14	C20	1.380267
C15	C29	1.515691
C15	C22	1.341324
C17	H35	1.090602
C17	H34	1.089609
C17	H33	1.090223
C18	H36	1.089038
C18	H38	1.090805
C18	H37	1.087701
C19	C20	1.392363
C19	C25	1.487870
C19	C26	1.395834
C20	H39	1.081848
C21	C22	1.441233
C22	H40	1.078186
C24	C28	1.382836
C24	H41	1.082051
C26	C28	1.387062
C27	H42	1.083362
C27	H43	1.082618
C27	H44	1.088158
C28	H45	1.081213
C30	H47	1.091157
C30	H46	1.090088
C30	C31	1.491895
C31	C32	1.325981
C31	H48	1.085915
C32	H49	1.082493
C32	H50	1.083812

Solvation input


CPCM Dielectric	-0.05037926Eh
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	-2093.81533922	Eh
Nuclear Repulsion	3465.78008961	Eh
Electronic Energy	-5559.59542884	Eh
One Electron Energy	-9769.63080220	Eh
Two Electron Energy	4210.03537337	Eh
Potential Energy	-4180.64937197	Eh
Kinetic Energy	2086.83403275	Eh
Virial Ratio	2.00334541
Dispersion correction	-0.026630436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.24311	-47.16336	-1.92025
y	25.19499	-22.91316	2.28183
z	11.04871	-10.35983	0.68888
μ [Debye]			7.78001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81533922	Eh
Final Single Point Energy	-2093.84196966
CPCM Dielectric	-0.05037926	Eh
Nuclear Repulsion	3465.78008961	Eh
Dispersion correction	-0.026630436	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License