butafenacil_CONF163_gas

Title:	butafenacil_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365108
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_CONF163_gas
Cl	3.373442	-3.667837	0.613554
F	-6.351108	0.619431	0.057308
F	-5.363504	2.408435	-0.642304
F	-5.951868	0.890828	-2.033283
O	3.157125	0.176472	-1.089422
O	2.842646	2.007231	0.718881
O	-1.539945	0.154485	1.718574
O	-1.974693	-1.872724	-2.314699
O	5.016517	2.545249	0.725628
O	3.999500	-0.709968	0.788827
N	-1.748020	-0.856999	-0.294086
N	-3.420198	0.595423	0.519386
C	4.125352	1.237852	-1.101167
C	-0.502125	-1.523409	-0.079975
C	-4.119670	0.400480	-0.648458
C	-2.187385	-0.021320	0.718569
C	3.651606	2.189226	-2.196880
C	5.525948	0.728676	-1.404028
C	1.902255	-1.471115	-0.018256
C	0.685239	-0.840934	-0.254937
C	-2.421791	-1.115463	-1.493154
C	-3.675559	-0.400495	-1.626269
C	4.078975	1.987766	0.234446
C	-0.492490	-2.854966	0.293611
C	3.147563	-0.656221	-0.051777
C	1.904167	-2.812069	0.358963
C	-3.851639	1.504254	1.581952
C	0.710900	-3.503681	0.498508
C	-5.458155	1.090232	-0.818277
C	2.639091	2.545387	2.029408
C	1.233136	2.227611	2.406807
C	0.355887	3.132972	2.814090
H	4.316310	3.050163	-2.254981
H	3.667590	1.685233	-3.163318
H	2.639205	2.546792	-2.012338
H	6.204945	1.569825	-1.530891
H	5.921023	0.097418	-0.613151
H	5.514914	0.162283	-2.335530
H	0.670976	0.200337	-0.546632
H	-4.230125	-0.556168	-2.536808
H	-1.422219	-3.392348	0.421977
H	-3.617612	2.538520	1.336214
H	-4.913243	1.403811	1.776813
H	-3.321321	1.239743	2.488356
H	0.726088	-4.548324	0.774359
H	2.826894	3.621684	2.035249
H	3.345600	2.078692	2.721781
H	0.942341	1.183395	2.356911
H	-0.644621	2.845879	3.105733
H	0.602143	4.186038	2.877455

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	1.719280
F2	C29	1.336289
F3	C29	1.333261
F4	C29	1.326557
O5	C13	1.436708
O5	C25	1.330480
O6	C30	1.431268
O6	C23	1.327993
O7	C16	1.204199
O8	C21	1.203444
O9	C23	1.196258
O10	C25	1.198040
N11	C21	1.399477
N11	C16	1.384511
N11	C14	1.429056
N12	C15	1.375181
N12	C27	1.463271
N12	C16	1.392793
C13	C18	1.520741
C13	C23	1.532444
C13	C17	1.526478
C14	C20	1.380658
C14	C24	1.383005
C15	C29	1.515301
C15	C22	1.339742
C17	H34	1.090077
C17	H35	1.089433
C17	H33	1.089229
C18	H36	1.088422
C18	H38	1.090238
C18	H37	1.086304
C19	C26	1.393002
C19	C25	1.488613
C19	C20	1.390782
C20	H39	1.081450
C21	C22	1.449425
C22	H40	1.077432
C24	C28	1.382375
C24	H41	1.081505
C26	C28	1.386249
C27	H43	1.084003
C27	H44	1.082946
C27	H42	1.088514
C28	H45	1.080557
C30	H46	1.092575
C30	C31	1.490007
C30	H47	1.093773
C31	H48	1.085098
C31	C32	1.324811
C32	H49	1.080969
C32	H50	1.083331

Total SCF energy

	Value	Units
Total Energy	-2093.78490380	Eh
Nuclear Repulsion	3597.07036850	Eh
Electronic Energy	-5690.85527230	Eh
One Electron Energy	-10030.74969680	Eh
Two Electron Energy	4339.89442450	Eh
Potential Energy	-4180.68782995	Eh
Kinetic Energy	2086.90292615	Eh
Virial Ratio	2.00329770
Dispersion correction	-0.029537243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.96651	-32.01291	-2.04639
y	19.47053	-18.69546	0.77507
z	6.10692	-6.17705	-0.07014
μ [Debye]			5.56496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7849038	Eh
Final Single Point Energy	-2093.81444104
Nuclear Repulsion	3597.0703685	Eh
Dispersion correction	-0.029537243	Eh

Report data

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