butafenacil_CONF181_gas

Title:	butafenacil_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365102
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_CONF181_gas
Cl	3.403608	-3.453548	-1.425675
F	-6.446371	0.276041	0.076884
F	-5.607260	1.385364	1.729171
F	-5.597505	2.218395	-0.245247
O	3.018901	-0.174636	1.219037
O	2.969827	2.076377	-0.080230
O	-2.204822	-2.286516	1.255910
O	-1.261561	0.824423	-1.908207
O	5.117700	2.520765	0.369776
O	4.111340	-0.601670	-0.691175
N	-1.736180	-0.746957	-0.333853
N	-3.770044	-0.683749	0.859665
C	3.976913	0.810358	1.633869
C	-0.491341	-1.400834	-0.583248
C	-4.107454	0.452143	0.164586
C	-2.544052	-1.309438	0.642002
C	5.320049	0.188112	1.981243
C	3.352579	1.467425	2.862442
C	1.906451	-1.436802	-0.385919
C	0.679481	-0.840349	-0.115492
C	-2.027250	0.398652	-1.080876
C	-3.306677	0.997008	-0.761330
C	4.120807	1.884072	0.550729
C	-0.460714	-2.580136	-1.305370
C	3.148245	-0.718557	0.011020
C	1.929700	-2.628073	-1.107336
C	-4.609982	-1.272242	1.903597
C	0.748468	-3.201808	-1.553601
C	-5.452404	1.090961	0.437913
C	2.941230	3.021869	-1.155341
C	1.560753	2.996336	-1.715889
C	0.800926	4.074596	-1.841555
H	5.175198	-0.609385	2.710448
H	5.827794	-0.218730	1.111379
H	5.970192	0.937717	2.428393
H	2.373861	1.890974	2.639301
H	3.236821	0.735449	3.661903
H	3.997871	2.265629	3.227139
H	0.647176	0.085396	0.442143
H	-3.580475	1.884992	-1.306576
H	-1.378165	-3.020143	-1.672260
H	-5.639778	-1.360547	1.574978
H	-4.237781	-2.267441	2.111517
H	-4.563852	-0.691630	2.822502
H	0.779093	-4.132091	-2.102486
H	3.678172	2.727568	-1.908035
H	3.210904	4.017491	-0.795204
H	1.187179	2.033890	-2.049283
H	-0.183993	4.015086	-2.283114
H	1.135327	5.054133	-1.521157

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	1.719056
F2	C29	1.335068
F3	C29	1.333417
F4	C29	1.326224
O5	C13	1.435300
O5	C25	1.331122
O6	C23	1.326592
O6	C30	1.432004
O7	C16	1.202764
O8	C21	1.205005
O9	C23	1.196628
O10	C25	1.197619
N11	C14	1.428068
N11	C16	1.386122
N11	C21	1.398279
N12	C15	1.373765
N12	C16	1.393528
N12	C27	1.463425
C13	C18	1.526736
C13	C17	1.520484
C13	C23	1.531914
C14	C20	1.379769
C14	C24	1.383167
C15	C29	1.513832
C15	C22	1.339941
C17	H33	1.090286
C17	H35	1.088364
C17	H34	1.086273
C18	H38	1.089282
C18	H36	1.089530
C18	H37	1.090104
C19	C25	1.488452
C19	C26	1.392878
C19	C20	1.390806
C20	H39	1.081205
C21	C22	1.448127
C22	H40	1.077392
C24	C28	1.382106
C24	H41	1.081633
C26	C28	1.386951
C27	H44	1.087945
C27	H43	1.082675
C27	H42	1.084559
C28	H45	1.080574
C30	H47	1.092559
C30	C31	1.490162
C30	H46	1.093730
C31	C32	1.325056
C31	H48	1.084902
C32	H50	1.083500
C32	H49	1.081009

Total SCF energy

	Value	Units
Total Energy	-2093.78563818	Eh
Nuclear Repulsion	3582.20940611	Eh
Electronic Energy	-5675.99504429	Eh
One Electron Energy	-10001.22053244	Eh
Two Electron Energy	4325.22548815	Eh
Potential Energy	-4180.70582096	Eh
Kinetic Energy	2086.92018278	Eh
Virial Ratio	2.00328975
Dispersion correction	-0.028832612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.36897	-30.75427	-2.38531
y	13.41830	-13.42519	-0.00689
z	9.51054	-8.54311	0.96744
μ [Debye]			6.54268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78563818	Eh
Final Single Point Energy	-2093.81447079
Nuclear Repulsion	3582.20940611	Eh
Dispersion correction	-0.028832612	Eh

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