butafenacil_CONF631_gas

Title:	butafenacil_CONF631_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365011
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_CONF631_gas
Cl	3.410828	-2.111274	0.704041
F	-7.072591	-0.281894	0.235086
F	-6.565362	1.383646	-1.040641
F	-6.861365	-0.565943	-1.878559
O	3.487970	0.207812	-1.057183
O	4.686094	1.251385	1.043525
O	-2.344728	0.256184	1.712525
O	-2.221940	-1.915620	-2.264180
O	5.308261	3.069486	-0.102682
O	2.122847	1.814025	-0.306604
N	-2.269627	-0.795408	-0.288752
N	-4.243492	0.254638	0.459857
C	4.564714	1.122692	-1.312125
C	-0.892481	-1.100567	-0.068215
C	-4.888334	-0.226477	-0.654641
C	-2.911227	-0.073424	0.704310
C	4.263107	2.014487	-2.506498
C	5.771302	0.230549	-1.592490
C	1.424343	-0.442055	-0.167397
C	0.073832	-0.156806	-0.343916
C	-2.855962	-1.279147	-1.462747
C	-4.262350	-0.953511	-1.590448
C	4.870904	1.955583	-0.064239
C	-0.529208	-2.346531	0.410046
C	2.376492	0.655483	-0.499826
C	1.781306	-1.693311	0.334401
C	-4.895901	1.052475	1.497958
C	0.804494	-2.637107	0.620854
C	-6.361482	0.080736	-0.833738
C	4.871987	1.924262	2.291625
C	4.424999	0.992141	3.364436
C	5.165038	0.672097	4.415581
H	3.996362	1.397004	-3.364282
H	3.454236	2.712815	-2.309334
H	5.145854	2.592931	-2.771357
H	6.656893	0.842023	-1.760435
H	5.968158	-0.448720	-0.764331
H	5.596873	-0.364020	-2.489292
H	-0.212336	0.820694	-0.708428
H	-4.771601	-1.325933	-2.463747
H	-1.284785	-3.088785	0.629006
H	-4.128814	1.580124	2.051775
H	-5.558773	1.790597	1.060832
H	-5.449382	0.425939	2.194784
H	1.093650	-3.600116	1.016557
H	4.274278	2.840273	2.299509
H	5.918790	2.209826	2.420392
H	3.419225	0.596531	3.267158
H	4.788878	0.023383	5.194238
H	6.173378	1.046613	4.543030

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	1.722402
F2	C29	1.334002
F3	C29	1.334897
F4	C29	1.326547
O5	C13	1.435750
O5	C25	1.321529
O6	C23	1.325591
O6	C30	1.430061
O7	C16	1.202522
O8	C21	1.203901
O9	C23	1.197305
O10	C25	1.201620
N11	C21	1.398591
N11	C14	1.427687
N11	C16	1.385310
N12	C16	1.393669
N12	C15	1.374554
N12	C27	1.462818
C13	C17	1.520787
C13	C23	1.531235
C13	C18	1.526558
C14	C24	1.383158
C14	C20	1.378571
C15	C29	1.515461
C15	C22	1.340212
C17	H33	1.090060
C17	H35	1.088113
C17	H34	1.086650
C18	H36	1.089210
C18	H37	1.089039
C18	H38	1.090042
C19	C26	1.394584
C19	C20	1.391548
C19	C25	1.490532
C20	H39	1.081789
C21	C22	1.449232
C22	H40	1.077351
C24	C28	1.381172
C24	H41	1.081564
C26	C28	1.388153
C27	H42	1.083305
C27	H43	1.084114
C27	H44	1.088327
C28	H45	1.080545
C30	H47	1.092668
C30	H46	1.093798
C30	C31	1.489823
C31	H48	1.085151
C31	C32	1.324761
C32	H49	1.081033
C32	H50	1.083169

Total SCF energy

	Value	Units
Total Energy	-2093.78439253	Eh
Nuclear Repulsion	3503.75519608	Eh
Electronic Energy	-5597.53958861	Eh
One Electron Energy	-9844.51523558	Eh
Two Electron Energy	4246.97564697	Eh
Potential Energy	-4180.69573762	Eh
Kinetic Energy	2086.91134509	Eh
Virial Ratio	2.00329341
Dispersion correction	-0.027922383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.29477	-48.27475	-0.97997
y	11.55405	-12.15326	-0.59921
z	9.09269	-8.52667	0.56602
μ [Debye]			3.25488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78439253	Eh
Final Single Point Energy	-2093.81231491
Nuclear Repulsion	3503.75519608	Eh
Dispersion correction	-0.027922383	Eh

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