butafenacil_CONF432_gas

Title:	butafenacil_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365050
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_CONF432_gas
Cl	3.440432	-2.365951	0.247602
F	-6.934266	-0.535317	-1.576681
F	-6.964151	-0.337404	0.556623
F	-6.600732	1.388038	-0.689968
O	3.596122	0.230763	-0.948143
O	4.723310	1.409689	1.156794
O	-2.187459	0.119064	1.726839
O	-2.299105	-1.710906	-2.422251
O	5.201512	3.236827	-0.042207
O	2.136389	1.763201	-0.233149
N	-2.230758	-0.784784	-0.347395
N	-4.152487	0.212768	0.588583
C	4.619180	1.206382	-1.197046
C	-0.853198	-1.137832	-0.215627
C	-4.868697	-0.199719	-0.509170
C	-2.810898	-0.136069	0.731010
C	4.288950	2.041704	-2.424226
C	5.887671	0.386893	-1.423414
C	1.478100	-0.510062	-0.262004
C	0.128012	-0.180582	-0.361199
C	-2.884268	-1.157165	-1.527657
C	-4.299545	-0.844813	-1.536648
C	4.849614	2.094383	0.027796
C	-0.506203	-2.449798	0.052848
C	2.431910	0.620598	-0.459107
C	1.815998	-1.834604	0.019801
C	-4.726767	0.962900	1.705667
C	0.824982	-2.793458	0.178188
C	-6.356766	0.082341	-0.554001
C	4.926340	2.115502	2.371287
C	4.791197	1.181557	3.523752
C	4.499758	-0.109701	3.470980
H	5.128470	2.687393	-2.673214
H	4.105345	1.384914	-3.274576
H	3.418190	2.674537	-2.273087
H	6.732760	1.050128	-1.603261
H	6.116908	-0.243335	-0.565203
H	5.768899	-0.253460	-2.297299
H	-0.143143	0.847000	-0.561312
H	-4.863878	-1.165908	-2.396597
H	-1.271047	-3.205090	0.172345
H	-3.925090	1.489700	2.209349
H	-5.438311	1.699833	1.351531
H	-5.206642	0.303564	2.426370
H	1.101789	-3.812959	0.405193
H	4.197150	2.928253	2.455353
H	5.916683	2.582636	2.379268
H	4.954831	1.653515	4.487302
H	4.424585	-0.690289	4.379926
H	4.320363	-0.634802	2.543466

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	1.724242
F2	C29	1.326982
F3	C29	1.333637
F4	C29	1.335234
O5	C25	1.321559
O5	C13	1.435421
O6	C23	1.326422
O6	C30	1.419291
O7	C16	1.202266
O8	C21	1.203887
O9	C23	1.197460
O10	C25	1.201637
N11	C21	1.399558
N11	C14	1.428173
N11	C16	1.385767
N12	C16	1.393497
N12	C15	1.374105
N12	C27	1.463001
C13	C18	1.527048
C13	C23	1.530321
C13	C17	1.520784
C14	C24	1.383380
C14	C20	1.378511
C15	C29	1.515228
C15	C22	1.340071
C17	H34	1.090036
C17	H33	1.087981
C17	H35	1.086988
C18	H36	1.089220
C18	H37	1.089157
C18	H38	1.089878
C19	C26	1.395708
C19	C20	1.393246
C19	C25	1.492312
C20	H39	1.081432
C21	C22	1.449363
C22	H40	1.077537
C24	C28	1.380531
C24	H41	1.081541
C26	C28	1.388020
C27	H42	1.083467
C27	H43	1.083871
C27	H44	1.088309
C28	H45	1.080526
C30	H47	1.095015
C30	H46	1.095148
C30	C31	1.489528
C31	C32	1.324790
C31	H48	1.085334
C32	H49	1.081164
C32	H50	1.080831

Total SCF energy

	Value	Units
Total Energy	-2093.78491632	Eh
Nuclear Repulsion	3509.25228407	Eh
Electronic Energy	-5603.03720039	Eh
One Electron Energy	-9855.49324636	Eh
Two Electron Energy	4252.45604597	Eh
Potential Energy	-4180.67728462	Eh
Kinetic Energy	2086.89236830	Eh
Virial Ratio	2.00330278
Dispersion correction	-0.028175669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.21335	-48.13509	-0.92174
y	11.48802	-12.03476	-0.54674
z	8.12584	-7.57398	0.55187
μ [Debye]			3.06399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78491632	Eh
Final Single Point Energy	-2093.81309198
Nuclear Repulsion	3509.25228407	Eh
Dispersion correction	-0.028175669	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License