butafenacil_CONF688_gas

Title:	butafenacil_CONF688_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365006
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_CONF688_gas
Cl	3.218937	-3.493338	-1.216935
F	-6.657732	0.018645	0.569109
F	-5.772726	1.841448	1.319641
F	-6.129738	1.599669	-0.778396
O	2.909499	-0.220096	1.257252
O	2.800242	2.184403	0.228684
O	-2.221364	-1.902394	1.756336
O	-1.695898	0.283260	-2.182071
O	4.975822	2.568750	0.614900
O	3.832617	-0.484711	-0.771236
N	-1.949217	-0.808505	-0.204424
N	-3.864976	-0.460800	1.127146
C	3.917130	0.701356	1.696270
C	-0.698138	-1.468939	-0.404339
C	-4.367026	0.355660	0.141453
C	-2.647105	-1.117253	0.950928
C	5.277193	0.034113	1.840586
C	3.417478	1.196098	3.052093
C	1.703484	-1.439544	-0.300378
C	0.475913	-0.842357	-0.038324
C	-2.374905	0.062936	-1.212781
C	-3.685000	0.633768	-0.977714
C	3.989312	1.907917	0.757981
C	-0.665742	-2.715932	-1.002426
C	2.947879	-0.680548	0.010710
C	1.729113	-2.689596	-0.909638
C	-4.577103	-0.774425	2.366096
C	0.547248	-3.333159	-1.244415
C	-5.745654	0.958736	0.318221
C	2.732143	3.269985	-0.705483
C	3.241959	2.867536	-2.049115
C	4.230634	3.494395	-2.668306
H	5.182173	-0.853812	2.466209
H	5.705466	-0.253627	0.884616
H	5.973032	0.714594	2.327401
H	3.366237	0.365689	3.756416
H	4.104249	1.939210	3.454998
H	2.427185	1.644297	2.977794
H	0.444362	0.131695	0.431157
H	-4.080881	1.275968	-1.746559
H	-1.586817	-3.208462	-1.283326
H	-3.853086	-1.112444	3.097886
H	-5.068774	0.105434	2.765005
H	-5.306632	-1.568469	2.217849
H	0.579586	-4.311747	-1.701569
H	3.269177	4.140488	-0.324154
H	1.670293	3.515495	-0.752991
H	2.747924	2.024478	-2.519937
H	4.559496	3.195695	-3.653846
H	4.755086	4.323492	-2.210422

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	1.720467
F2	C29	1.333642
F3	C29	1.335199
F4	C29	1.326983
O5	C13	1.434270
O5	C25	1.329419
O6	C30	1.433804
O6	C23	1.330597
O7	C16	1.202657
O8	C21	1.203792
O9	C23	1.195983
O10	C25	1.196893
N11	C14	1.428754
N11	C16	1.384634
N11	C21	1.399072
N12	C15	1.374864
N12	C27	1.463039
N12	C16	1.394702
C13	C18	1.527311
C13	C17	1.521779
C13	C23	1.530159
C14	C20	1.380206
C14	C24	1.383383
C15	C29	1.515111
C15	C22	1.339790
C17	H33	1.090341
C17	H35	1.088226
C17	H34	1.086320
C18	H38	1.089533
C18	H36	1.090081
C18	H37	1.089129
C19	C25	1.490426
C19	C26	1.390858
C19	C20	1.390049
C20	H39	1.081751
C21	C22	1.448259
C22	H40	1.077156
C24	C28	1.382343
C24	H41	1.081605
C26	C28	1.386742
C27	H42	1.083501
C27	H44	1.088437
C27	H43	1.083984
C28	H45	1.080588
C30	H46	1.091601
C30	C31	1.492389
C30	H47	1.090898
C31	C32	1.324322
C31	H48	1.084662
C32	H50	1.082640
C32	H49	1.081046

Total SCF energy

	Value	Units
Total Energy	-2093.78331458	Eh
Nuclear Repulsion	3542.01076015	Eh
Electronic Energy	-5635.79407473	Eh
One Electron Energy	-9920.99788628	Eh
Two Electron Energy	4285.20381155	Eh
Potential Energy	-4180.69214307	Eh
Kinetic Energy	2086.90882849	Eh
Virial Ratio	2.00329410
Dispersion correction	-0.027927630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.66854	-38.65687	-1.98833
y	13.37096	-13.23662	0.13434
z	9.88022	-8.76054	1.11968
μ [Debye]			5.81020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78331458	Eh
Final Single Point Energy	-2093.81124221
Nuclear Repulsion	3542.01076015	Eh
Dispersion correction	-0.027927630	Eh

Report data

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