butafenacil_CONF69_gas

Title:	butafenacil_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365005
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_CONF69_gas
Cl	3.468095	-3.336426	-0.327038
F	-6.659750	0.094974	0.215544
F	-5.739106	2.048470	0.218865
F	-6.183717	1.063885	-1.634248
O	3.842321	-0.355628	-0.232464
O	3.402107	2.256318	-0.387343
O	-2.140797	-1.245256	1.876781
O	-1.759904	-0.647758	-2.602353
O	4.932614	2.654816	1.202397
O	2.721485	0.247552	1.607965
N	-1.929837	-0.920390	-0.351887
N	-3.844040	-0.178492	0.811571
C	4.938283	0.521455	0.074411
C	-0.627980	-1.506658	-0.315945
C	-4.382322	0.222878	-0.387560
C	-2.604629	-0.816941	0.853647
C	5.752525	0.594693	-1.213876
C	5.777253	-0.032928	1.214810
C	1.728497	-1.292320	0.113551
C	0.443917	-0.762950	0.133738
C	-2.410005	-0.506474	-1.598997
C	-3.732718	0.081820	-1.551053
C	4.420785	1.926980	0.401244
C	-0.439226	-2.802911	-0.761516
C	2.816614	-0.400227	0.601628
C	1.911722	-2.594924	-0.338157
C	-4.535654	-0.060499	2.095569
C	0.829989	-3.350879	-0.763401
C	-5.755769	0.861880	-0.394412
C	2.724301	3.489730	-0.126256
C	1.733507	3.331870	0.981303
C	0.426795	3.481763	0.814074
H	5.149607	0.941316	-2.051834
H	6.592497	1.276473	-1.085148
H	6.150992	-0.389412	-1.460892
H	5.242556	-0.037341	2.161551
H	6.082876	-1.052485	0.977954
H	6.675805	0.567836	1.343802
H	0.296264	0.248926	0.489427
H	-4.157751	0.400527	-2.488250
H	-1.279079	-3.389341	-1.108341
H	-3.796574	-0.125680	2.884789
H	-5.034676	0.898031	2.182629
H	-5.255388	-0.865010	2.235459
H	0.983673	-4.366860	-1.097891
H	2.224146	3.745937	-1.059711
H	3.446923	4.274997	0.106096
H	2.131427	3.092441	1.960581
H	-0.261744	3.384986	1.642632
H	-0.005111	3.720291	-0.150583

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	1.724020
F2	C29	1.333181
F3	C29	1.335808
F4	C29	1.327079
O5	C13	1.436864
O5	C25	1.322790
O6	C30	1.431395
O6	C23	1.329676
O7	C16	1.202247
O8	C21	1.203875
O9	C23	1.197314
O10	C25	1.200575
N11	C21	1.398989
N11	C14	1.428227
N11	C16	1.385409
N12	C27	1.463183
N12	C16	1.394822
N12	C15	1.374322
C13	C18	1.520434
C13	C23	1.533012
C13	C17	1.525791
C14	C20	1.379956
C14	C24	1.383631
C15	C29	1.514836
C15	C22	1.340000
C17	H33	1.088959
C17	H34	1.089471
C17	H35	1.090071
C18	H38	1.088555
C18	H36	1.087308
C18	H37	1.090414
C19	C25	1.489311
C19	C26	1.390823
C19	C20	1.389527
C20	H39	1.082686
C21	C22	1.448433
C22	H40	1.077295
C24	C28	1.382454
C24	H41	1.081453
C26	C28	1.386523
C27	H43	1.084150
C27	H42	1.083216
C27	H44	1.088496
C28	H45	1.080611
C30	H47	1.092160
C30	C31	1.494416
C30	H46	1.089557
C31	H48	1.083814
C31	C32	1.325869
C32	H49	1.081647
C32	H50	1.083514

Total SCF energy

	Value	Units
Total Energy	-2093.78432370	Eh
Nuclear Repulsion	3566.12343012	Eh
Electronic Energy	-5659.90775383	Eh
One Electron Energy	-9969.13241463	Eh
Two Electron Energy	4309.22466080	Eh
Potential Energy	-4180.68580088	Eh
Kinetic Energy	2086.90147718	Eh
Virial Ratio	2.00329812
Dispersion correction	-0.028838841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.35843	-37.62480	-1.26637
y	13.35459	-13.37483	-0.02024
z	6.74511	-7.12425	-0.37914
μ [Debye]			3.36041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7843237	Eh
Final Single Point Energy	-2093.81316254
Nuclear Repulsion	3566.12343012	Eh
Dispersion correction	-0.028838841	Eh

Report data

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