butafenacil_CONF21_gas

Title:	butafenacil_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365090
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_CONF21_gas
Cl	3.468371	-3.186558	-0.840463
F	-5.774629	2.168133	-0.310171
F	-6.715217	0.245758	-0.314544
F	-5.993693	1.098678	1.533911
O	3.917844	-0.459948	0.073309
O	3.438315	2.113704	-0.210994
O	-2.646901	-2.619591	0.896030
O	-1.249841	0.965165	-1.509523
O	4.821238	2.644468	1.467516
O	2.572510	0.158709	1.747462
N	-1.934018	-0.829617	-0.288438
N	-4.136113	-0.929758	0.561633
C	4.954436	0.443739	0.489356
C	-0.635105	-1.415138	-0.399854
C	-4.375145	0.309520	0.016464
C	-2.888492	-1.539092	0.425824
C	5.928868	0.479412	-0.684623
C	5.644503	-0.046799	1.751969
C	1.725447	-1.295771	0.089443
C	0.428987	-0.812478	0.237540
C	-2.128466	0.417303	-0.892627
C	-3.449936	0.972739	-0.689882
C	4.387791	1.855673	0.677771
C	-0.428418	-2.548086	-1.167524
C	2.782201	-0.476399	0.748699
C	1.921669	-2.447719	-0.669465
C	-5.145570	-1.683139	1.307225
C	0.844703	-3.073982	-1.281475
C	-5.729516	0.958605	0.233989
C	2.757456	3.368140	-0.108866
C	1.620851	3.335800	-1.072512
C	1.399264	4.279202	-1.976049
H	6.744200	1.169664	-0.471233
H	6.356793	-0.509945	-0.846717
H	5.437628	0.796171	-1.603716
H	6.503056	0.583613	1.975423
H	4.987358	-0.031222	2.617759
H	6.004200	-1.064386	1.598866
H	0.270143	0.065102	0.849033
H	-3.638937	1.943417	-1.117045
H	-1.254014	-3.030699	-1.671895
H	-6.027234	-1.862531	0.698413
H	-4.716753	-2.640641	1.574567
H	-5.425561	-1.169533	2.222737
H	1.008444	-3.974192	-1.856318
H	3.441232	4.192735	-0.324957
H	2.396183	3.497030	0.915733
H	0.934769	2.499020	-0.991491
H	0.540275	4.236761	-2.630983
H	2.061260	5.128358	-2.095610

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	1.722617
F2	C29	1.327066
F3	C29	1.334408
F4	C29	1.333869
O5	C13	1.436756
O5	C25	1.321404
O6	C23	1.325891
O6	C30	1.430947
O7	C16	1.202887
O8	C21	1.205278
O9	C23	1.197402
O10	C25	1.202023
N11	C14	1.429134
N11	C16	1.387280
N11	C21	1.399165
N12	C27	1.463726
N12	C16	1.395095
N12	C15	1.374829
C13	C18	1.520201
C13	C17	1.526112
C13	C23	1.533018
C14	C20	1.379044
C14	C24	1.384055
C15	C29	1.517547
C15	C22	1.339700
C17	H34	1.090056
C17	H33	1.089380
C17	H35	1.089213
C18	H36	1.088331
C18	H37	1.087049
C18	H38	1.090094
C19	C26	1.393352
C19	C25	1.490878
C19	C20	1.391515
C20	H39	1.081343
C21	C22	1.447722
C22	H40	1.077221
C24	C28	1.382168
C24	H41	1.081163
C26	C28	1.388026
C27	H43	1.082666
C27	H44	1.086438
C27	H42	1.086354
C28	H45	1.080571
C30	H46	1.092795
C30	H47	1.094045
C30	C31	1.490480
C31	C32	1.324948
C31	H48	1.085115
C32	H50	1.083328
C32	H49	1.081019

Total SCF energy

	Value	Units
Total Energy	-2093.78530215	Eh
Nuclear Repulsion	3550.08429357	Eh
Electronic Energy	-5643.86959572	Eh
One Electron Energy	-9937.12217159	Eh
Two Electron Energy	4293.25257587	Eh
Potential Energy	-4180.67313790	Eh
Kinetic Energy	2086.88783575	Eh
Virial Ratio	2.00330514
Dispersion correction	-0.028300586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.58897	-38.12159	-1.53262
y	10.36069	-10.91435	-0.55366
z	-0.59824	-0.11461	-0.71285
μ [Debye]			4.52099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78530215	Eh
Final Single Point Energy	-2093.81360274
Nuclear Repulsion	3550.08429357	Eh
Dispersion correction	-0.028300586	Eh

Report data

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