flupoxam_CONF359_gas

Title:	flupoxam_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371943
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF359_gas
Cl	1.246387	-4.731273	0.015366
F	4.297634	1.287425	1.282540
F	5.872706	1.141657	-0.222443
F	2.537560	2.128198	-0.588355
F	3.975492	1.776008	-2.160560
F	4.362741	3.261456	-0.646800
O	2.822639	-0.627324	-0.115985
O	-1.914350	3.477203	-2.754741
N	-2.022884	0.152643	-0.333647
N	-1.710553	1.082583	-1.236677
N	-3.560719	1.663994	-0.126268
N	-3.769836	4.002753	-1.555025
C	-1.247049	-1.025775	-0.246657
C	0.927146	-2.051872	-0.169454
C	0.134705	-0.915401	-0.248695
C	2.426529	-1.965708	-0.193518
C	-3.139359	0.517246	0.346427
C	-1.864632	-2.264402	-0.184630
C	0.295020	-3.289152	-0.084840
C	4.187090	-0.445084	-0.309609
C	-3.767095	-0.218086	1.445305
C	-1.084446	-3.402221	-0.092579
C	4.543644	0.999857	-0.010546
C	-2.658148	1.971179	-1.083104
C	-3.017936	-0.851085	2.435336
C	-5.157756	-0.243086	1.518507
C	3.831363	2.065315	-0.868136
C	-3.654681	-1.514157	3.471058
C	-5.789765	-0.911070	2.553983
C	-5.040349	-1.551224	3.530116
C	-2.722272	3.221443	-1.894526
H	0.589887	0.061572	-0.324604
H	2.849646	-2.543519	0.640065
H	2.796212	-2.435794	-1.117388
H	-2.941844	-2.350309	-0.212097
H	4.787972	-1.069647	0.367865
H	4.495388	-0.690672	-1.334251
H	-1.547786	-4.377183	-0.042052
H	-1.936812	-0.815800	2.411457
H	-5.737469	0.263311	0.758443
H	-3.065166	-1.997555	4.238421
H	-6.870367	-0.930642	2.598941
H	-5.534666	-2.071889	4.339437
H	-4.389586	3.740308	-0.809296
H	-3.903142	4.879602	-2.024957

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	C19	1.730564
F2	C23	1.347326
F3	C23	1.353297
F4	C27	1.325201
F5	C27	1.332228
F6	C27	1.327443
O7	C20	1.390118
O7	C16	1.397922
O8	C31	1.207527
N9	N10	1.333343
N9	C17	1.357185
N9	C13	1.413562
N10	C24	1.308099
N11	C17	1.309968
N11	C24	1.350752
N12	H44	1.004529
N12	C31	1.350221
N12	H45	1.003728
C13	C15	1.386157
C13	C18	1.385443
C14	C16	1.502049
C14	C15	1.387735
C14	C19	1.391979
C15	H32	1.080476
C16	H34	1.100537
C16	H33	1.098979
C17	C21	1.463659
C18	H35	1.080981
C18	C22	1.382677
C19	C22	1.384114
C20	H37	1.097840
C20	C23	1.518033
C20	H36	1.100050
C21	C26	1.392811
C21	C25	1.393588
C22	H38	1.080642
C23	C27	1.542078
C24	C31	1.491871
C25	H39	1.081963
C25	C28	1.384857
C26	C29	1.384864
C26	H40	1.081759
C28	C30	1.387421
C28	H41	1.081687
C29	C30	1.387176
C29	H42	1.081714
C30	H43	1.081870

Total SCF energy

	Value	Units
Total Energy	-2061.54284822	Eh
Nuclear Repulsion	3262.66948172	Eh
Electronic Energy	-5324.21232994	Eh
One Electron Energy	-9323.08164077	Eh
Two Electron Energy	3998.86931083	Eh
Potential Energy	-4116.46936521	Eh
Kinetic Energy	2054.92651699	Eh
Virial Ratio	2.00321974
Dispersion correction	-0.022114438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.51012	39.40484	-1.10529
y	-12.21763	10.27145	-1.94618
z	11.09044	-9.60962	1.48083
μ [Debye]			6.82136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54284822	Eh
Final Single Point Energy	-2061.56496266
Nuclear Repulsion	3262.66948172	Eh
Dispersion correction	-0.022114438	Eh

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