butafenacil_CONF3_gas

Title:	butafenacil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365069
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_CONF3_gas
Cl	3.476793	-3.287931	-0.553472
F	-6.357928	0.333044	1.030613
F	-5.859289	2.025873	-0.215104
F	-6.621745	0.226502	-1.094689
O	3.916363	-0.462287	0.017731
O	3.360483	1.650072	1.488629
O	-1.457296	0.015110	1.579842
O	-2.431686	-1.796478	-2.468572
O	4.827066	2.913894	0.346864
O	2.730196	0.893300	-1.305579
N	-1.927690	-0.885404	-0.445864
N	-3.510063	0.430150	0.707251
C	4.958121	0.512718	0.180219
C	-0.618233	-1.453242	-0.484398
C	-4.420331	0.158308	-0.286139
C	-2.241370	-0.139106	0.678221
C	5.772265	0.678799	-1.092679
C	5.826749	-0.036563	1.308921
C	1.769188	-1.154487	-0.625024
C	0.478883	-0.634902	-0.648517
C	-2.785444	-1.140997	-1.523475
C	-4.109083	-0.572344	-1.364938
C	4.365399	1.849969	0.640806
C	-0.450651	-2.819703	-0.346838
C	2.856959	-0.139244	-0.705397
C	1.929653	-2.533122	-0.499112
C	-3.806320	1.244555	1.886456
C	0.821361	-3.358999	-0.375025
C	-5.829053	0.693028	-0.139979
C	2.606817	2.772166	1.959781
C	1.208699	2.677410	1.445059
C	0.628209	3.641544	0.745444
H	6.138760	-0.294803	-1.419039
H	5.198789	1.127950	-1.899132
H	6.633941	1.315586	-0.902173
H	5.249117	-0.200683	2.217321
H	6.271330	-0.985545	1.009368
H	6.633934	0.660259	1.531265
H	0.352417	0.432402	-0.772118
H	-4.824128	-0.780764	-2.143703
H	-1.306754	-3.468798	-0.224023
H	-4.431521	2.090493	1.626303
H	-4.287415	0.656926	2.666116
H	-2.872737	1.629662	2.278433
H	0.958574	-4.427711	-0.293619
H	3.076801	3.710402	1.664800
H	2.620349	2.709796	3.050426
H	0.657488	1.774591	1.688758
H	-0.395759	3.557722	0.407465
H	1.153078	4.549798	0.477170

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	1.722305
F2	C29	1.334010
F3	C29	1.335303
F4	C29	1.325699
O5	C13	1.436070
O5	C25	1.322727
O6	C23	1.329894
O6	C30	1.431465
O7	C16	1.204772
O8	C21	1.203332
O9	C23	1.196443
O10	C25	1.201014
N11	C16	1.385252
N11	C14	1.427796
N11	C21	1.400827
N12	C27	1.463403
N12	C15	1.374522
N12	C16	1.390855
C13	C17	1.520093
C13	C18	1.526497
C13	C23	1.533525
C14	C20	1.378506
C14	C24	1.383554
C15	C22	1.339603
C15	C29	1.513865
C17	H35	1.088244
C17	H34	1.086728
C17	H33	1.090289
C18	H38	1.089287
C18	H37	1.089932
C18	H36	1.088937
C19	C25	1.490109
C19	C26	1.393642
C19	C20	1.391189
C20	H39	1.081854
C21	C22	1.449317
C22	H40	1.077591
C24	C28	1.381901
C24	H41	1.081351
C26	C28	1.387725
C27	H44	1.083296
C27	H42	1.083590
C27	H43	1.088407
C28	H45	1.080555
C30	H47	1.092511
C30	C31	1.492867
C30	H46	1.090039
C31	H48	1.085498
C31	C32	1.325136
C32	H49	1.081557
C32	H50	1.082767

Total SCF energy

	Value	Units
Total Energy	-2093.78324734	Eh
Nuclear Repulsion	3586.06360285	Eh
Electronic Energy	-5679.84685020	Eh
One Electron Energy	-10008.99324218	Eh
Two Electron Energy	4329.14639198	Eh
Potential Energy	-4180.69683343	Eh
Kinetic Energy	2086.91358609	Eh
Virial Ratio	2.00329178
Dispersion correction	-0.029623814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.11553	-39.33739	-1.22186
y	15.39416	-15.57885	-0.18470
z	11.46316	-10.09322	1.36994
μ [Debye]			4.68946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78324734	Eh
Final Single Point Energy	-2093.81287116
Nuclear Repulsion	3586.06360285	Eh
Dispersion correction	-0.029623814	Eh

Report data

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