butafenacil_CONF40_octanol

Title:	butafenacil_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364891
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_CONF40_octanol
Cl	3.244773	-2.907617	0.524492
F	-6.381531	0.922043	-2.158348
F	-7.052384	-0.315838	-0.544618
F	-6.354887	1.691756	-0.160607
O	2.280683	1.289199	-0.189151
O	4.351128	1.602130	1.450912
O	-2.463448	-0.649431	1.843970
O	-1.934364	-0.945245	-2.640894
O	5.634882	2.291720	-0.248799
O	3.733047	-0.316386	-0.724812
N	-2.208138	-0.816042	-0.394271
N	-4.260502	-0.156511	0.546704
C	3.232555	2.328807	-0.490216
C	-0.881835	-1.302187	-0.189207
C	-4.733884	0.069904	-0.720973
C	-2.947655	-0.541026	0.740684
C	2.631612	3.599115	0.100618
C	3.420046	2.473356	-1.990171
C	1.495956	-0.905679	-0.150315
C	0.191456	-0.446095	-0.327217
C	-2.651679	-0.667590	-1.703363
C	-3.995603	-0.158716	-1.817623
C	4.556181	2.047332	0.225263
C	-0.682739	-2.632483	0.136083
C	2.630567	0.025596	-0.384897
C	1.685662	-2.245806	0.199528
C	-5.040006	0.045726	1.771904
C	0.601806	-3.098963	0.342828
C	-6.144098	0.598267	-0.893261
C	5.486613	1.266089	2.270990
C	5.993329	-0.099890	1.947371
C	5.899401	-1.119351	2.791039
H	2.411213	3.493550	1.162481
H	3.324709	4.430785	-0.023692
H	1.708377	3.853930	-0.421023
H	4.015336	3.358814	-2.208014
H	3.912299	1.618225	-2.448165
H	2.448297	2.608871	-2.465278
H	0.010614	0.587479	-0.589240
H	-4.371897	0.019992	-2.812117
H	-1.522286	-3.307770	0.236184
H	-4.891124	1.047029	2.171871
H	-6.094410	-0.129595	1.600194
H	-4.720951	-0.679349	2.512541
H	0.758939	-4.132996	0.616616
H	5.114209	1.310094	3.293441
H	6.265527	2.022929	2.159011
H	6.461303	-0.240649	0.978347
H	6.287610	-2.097795	2.538981
H	5.440762	-1.014938	3.767907

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	1.724651
F2	C29	1.327272
F3	C29	1.334962
F4	C29	1.333016
O5	C25	1.325680
O5	C13	1.441348
O6	C30	1.440409
O6	C23	1.320025
O7	C16	1.209731
O8	C21	1.212682
O9	C23	1.203352
O10	C25	1.203310
N11	C14	1.427399
N11	C21	1.390140
N11	C16	1.382260
N12	C27	1.466166
N12	C15	1.371991
N12	C16	1.381683
C13	C18	1.518523
C13	C17	1.524434
C13	C23	1.530727
C14	C20	1.379817
C14	C24	1.383886
C15	C29	1.515768
C15	C22	1.341629
C17	H34	1.089730
C17	H33	1.089620
C17	H35	1.090597
C18	H37	1.087805
C18	H36	1.088973
C18	H38	1.090132
C19	C26	1.397970
C19	C20	1.394357
C19	C25	1.486487
C20	H39	1.081497
C21	C22	1.441575
C22	H40	1.078217
C24	H41	1.082068
C24	C28	1.382173
C26	C28	1.386779
C27	H42	1.088461
C27	H43	1.082585
C27	H44	1.084469
C28	H45	1.081145
C30	C31	1.492444
C30	H46	1.089049
C30	H47	1.091812
C31	C32	1.326612
C31	H48	1.085274
C32	H49	1.082401
C32	H50	1.084215

Solvation input


CPCM Dielectric	-0.04795111Eh
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	-2093.81559633	Eh
Nuclear Repulsion	3515.83026969	Eh
Electronic Energy	-5609.64586602	Eh
One Electron Energy	-9869.26547521	Eh
Two Electron Energy	4259.61960920	Eh
Potential Energy	-4180.63554144	Eh
Kinetic Energy	2086.81994511	Eh
Virial Ratio	2.00335230
Dispersion correction	-0.027837467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.30431	-42.65354	-3.34923
y	14.23817	-13.54991	0.68826
z	11.64287	-10.09821	1.54466
μ [Debye]			9.53666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81559633	Eh
Final Single Point Energy	-2093.8434338
CPCM Dielectric	-0.04795111	Eh
Nuclear Repulsion	3515.83026969	Eh
Dispersion correction	-0.027837467	Eh

Report data

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