flupoxam_CONF198_gas

Title:	flupoxam_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371973
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_CONF198_gas
Cl	1.229347	-4.237357	1.559891
F	4.383991	-0.747015	-0.100689
F	4.222392	0.213635	-2.043812
F	3.848209	2.624083	-0.852883
F	5.616814	1.618866	-0.145099
F	3.856307	1.703151	1.097655
O	1.861205	-1.030567	-1.417692
O	-6.726336	1.452534	-1.288693
N	-2.886575	-0.315185	0.030020
N	-4.141789	-0.709389	-0.186179
N	-3.941652	1.474846	-0.611747
N	-6.807978	-0.763319	-0.809670
C	-1.896170	-1.256270	0.387435
C	0.318132	-2.160486	0.083226
C	-0.679115	-1.264564	-0.276720
C	1.648794	-2.174503	-0.632757
C	-2.781483	1.017050	-0.217287
C	-2.161347	-2.171332	1.393266
C	0.037050	-3.073755	1.095967
C	2.264077	0.117214	-0.728358
C	-1.576895	1.828628	-0.031109
C	-1.188856	-3.090197	1.741077
C	3.781806	0.264022	-0.773102
C	-4.740333	0.392882	-0.572903
C	-0.759009	1.678618	1.087168
C	-1.281729	2.813732	-0.969949
C	4.293410	1.579048	-0.157925
C	0.350034	2.492066	1.251684
C	-0.164738	3.617359	-0.806697
C	0.655132	3.456716	0.301286
C	-6.189937	0.432433	-0.931925
H	-0.504601	-0.573613	-1.090301
H	2.453615	-2.331190	0.090942
H	1.680868	-3.025870	-1.317433
H	-3.118060	-2.168341	1.896409
H	1.808154	0.983435	-1.215202
H	1.925520	0.125710	0.313307
H	-1.377837	-3.814342	2.520945
H	-0.997845	0.942387	1.843625
H	-1.936482	2.948411	-1.820554
H	0.971021	2.380402	2.130388
H	0.060692	4.377277	-1.542793
H	1.520817	4.091597	0.432542
H	-6.306256	-1.588073	-0.534365
H	-7.780927	-0.837796	-1.045569

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	1.729383
F2	C23	1.355346
F3	C23	1.345867
F4	C27	1.331641
F5	C27	1.324065
F6	C27	1.335268
O7	C20	1.398173
O7	C16	1.403507
O8	C31	1.206488
N9	C17	1.359064
N9	N10	1.333305
N9	C13	1.412193
N10	C24	1.312559
N11	C24	1.345380
N11	C17	1.308116
N12	H44	1.003861
N12	H45	1.003905
N12	C31	1.351571
C13	C18	1.385407
C13	C15	1.386504
C14	C19	1.392376
C14	C16	1.511122
C14	C15	1.388070
C15	H32	1.081565
C16	H34	1.092994
C16	H33	1.093631
C17	C21	1.464361
C18	H35	1.080954
C18	C22	1.382398
C19	C22	1.385382
C20	C23	1.525469
C20	H37	1.095335
C20	H36	1.093262
C21	C25	1.393551
C21	C26	1.392470
C22	H38	1.080876
C23	C27	1.539310
C24	C31	1.493925
C25	H39	1.082269
C25	C28	1.385186
C26	C29	1.385690
C26	H40	1.081836
C28	C30	1.388125
C28	H41	1.081764
C29	C30	1.387667
C29	H42	1.081726
C30	H43	1.081532

Total SCF energy

	Value	Units
Total Energy	-2061.54097064	Eh
Nuclear Repulsion	3365.59895964	Eh
Electronic Energy	-5427.13993028	Eh
One Electron Energy	-9527.61502112	Eh
Two Electron Energy	4100.47509084	Eh
Potential Energy	-4116.45387967	Eh
Kinetic Energy	2054.91290903	Eh
Virial Ratio	2.00322547
Dispersion correction	-0.026510625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.03098	33.71502	0.68404
y	1.92878	-3.22343	-1.29465
z	0.89516	0.09932	0.99448
μ [Debye]			4.49907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54097064	Eh
Final Single Point Energy	-2061.56748127
Nuclear Repulsion	3365.59895964	Eh
Dispersion correction	-0.026510625	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License