butafenacil_CONF340_gas

Title:	butafenacil_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365061
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_CONF340_gas
Cl	3.295827	-2.493917	-1.037707
F	-6.791862	-0.562869	2.040669
F	-6.570468	1.209127	0.855226
F	-7.132418	-0.658436	-0.073480
O	3.596824	-0.213540	0.595450
O	4.220139	1.865255	-0.960767
O	-2.527500	-0.341579	-1.930274
O	-2.117060	-1.849980	2.325488
O	4.852523	3.071448	0.816384
O	1.990766	1.310427	0.853616
N	-2.316262	-1.081840	0.195950
N	-4.343225	-0.155601	-0.572932
C	4.616886	0.687569	1.051466
C	-0.953616	-1.411906	-0.074512
C	-4.903578	-0.445031	0.648705
C	-3.026253	-0.514695	-0.849358
C	5.929116	0.008423	0.666575
C	4.530092	0.887268	2.556283
C	1.388934	-0.832751	0.059080
C	0.046540	-0.545501	0.303454
C	-2.812431	-1.359611	1.474246
C	-4.209660	-1.012513	1.644880
C	4.546524	2.027164	0.313947
C	-0.638671	-2.596171	-0.715817
C	2.347790	0.206545	0.535196
C	1.696434	-2.023933	-0.603891
C	-5.076158	0.460382	-1.679508
C	0.681778	-2.893858	-0.984865
C	-6.364098	-0.110288	0.869397
C	4.109987	3.043763	-1.769036
C	5.443574	3.557225	-2.204539
C	5.842263	3.557351	-3.468572
H	5.985813	-0.174415	-0.405540
H	6.772267	0.633777	0.957591
H	6.021320	-0.946437	1.183988
H	3.627380	1.414905	2.854148
H	4.553201	-0.082067	3.054685
H	5.382879	1.465418	2.906215
H	-0.201906	0.382225	0.800165
H	-4.654143	-1.234120	2.601069
H	-1.419495	-3.282675	-1.013950
H	-5.696965	1.276639	-1.328301
H	-4.354503	0.866219	-2.377741
H	-5.688689	-0.268436	-2.206625
H	0.934788	-3.809225	-1.500243
H	3.556441	3.810859	-1.223046
H	3.515158	2.738925	-2.629209
H	6.087496	3.960396	-1.431614
H	6.804159	3.957096	-3.759006
H	5.221633	3.165460	-4.265394

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	1.722539
F2	C29	1.326533
F3	C29	1.335532
F4	C29	1.334091
O5	C25	1.319162
O5	C13	1.435435
O6	C30	1.433288
O6	C23	1.325759
O7	C16	1.202956
O8	C21	1.203584
O9	C23	1.198586
O10	C25	1.203085
N11	C21	1.399064
N11	C14	1.427900
N11	C16	1.385067
N12	C15	1.374832
N12	C16	1.392758
N12	C27	1.463262
C13	C18	1.520489
C13	C17	1.526869
C13	C23	1.530817
C14	C24	1.383093
C14	C20	1.376164
C15	C29	1.514555
C15	C22	1.340120
C17	H34	1.089340
C17	H33	1.089071
C17	H35	1.089943
C18	H38	1.088097
C18	H37	1.090206
C18	H36	1.087204
C19	C26	1.397498
C19	C20	1.394365
C19	C25	1.492055
C20	H39	1.081260
C21	C22	1.449773
C22	H40	1.077484
C24	C28	1.380069
C24	H41	1.081599
C26	C28	1.389762
C27	H43	1.083060
C27	H42	1.083985
C27	H44	1.088220
C28	H45	1.080521
C30	H46	1.092225
C30	C31	1.493908
C30	H47	1.089333
C31	C32	1.325418
C31	H48	1.083788
C32	H49	1.081384
C32	H50	1.083368

Total SCF energy

	Value	Units
Total Energy	-2093.78444270	Eh
Nuclear Repulsion	3471.14678472	Eh
Electronic Energy	-5564.93122742	Eh
One Electron Energy	-9779.44263078	Eh
Two Electron Energy	4214.51140336	Eh
Potential Energy	-4180.69401653	Eh
Kinetic Energy	2086.90957383	Eh
Virial Ratio	2.00329428
Dispersion correction	-0.026889403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.15007	-50.05309	-0.90302
y	17.02816	-17.46174	-0.43357
z	-8.61340	7.58444	-1.02896
μ [Debye]			3.65011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7844427	Eh
Final Single Point Energy	-2093.8113321
Nuclear Repulsion	3471.14678472	Eh
Dispersion correction	-0.026889403	Eh

Report data

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