flupoxam_CONF38_gas

Title:	flupoxam_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371938
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_CONF38_gas
Cl	1.407045	-4.220648	0.395078
F	4.949138	-0.720693	-1.314755
F	3.189711	0.531784	-1.593776
F	3.653455	1.823624	0.712759
F	5.430449	1.724118	-0.484373
F	5.227399	0.438900	1.239502
O	2.287824	-0.512871	0.977461
O	-7.038447	-0.703422	-0.255779
N	-2.950783	-0.272170	-0.113166
N	-4.202500	-0.734453	-0.144401
N	-4.197619	1.496456	-0.228463
N	-6.944461	1.565252	-0.345412
C	-1.891380	-1.196269	0.021283
C	0.261553	-1.810903	0.930658
C	-0.786304	-0.905295	0.800233
C	1.465580	-1.377742	1.724798
C	-2.954586	1.086885	-0.179481
C	-1.991388	-2.427351	-0.614001
C	0.150464	-3.034227	0.279245
C	3.133182	-1.148631	0.072163
C	-1.790750	1.975475	-0.208476
C	-0.971257	-3.347220	-0.475801
C	3.943266	-0.095284	-0.661468
C	-4.919852	0.355482	-0.210003
C	-0.648422	1.685728	-0.951713
C	-1.858704	3.170726	0.504283
C	4.570174	1.000057	0.225017
C	0.420885	2.565261	-0.953477
C	-0.789035	4.050000	0.494583
C	0.354444	3.746344	-0.229236
C	-6.410412	0.328175	-0.271921
H	-0.722467	0.038521	1.325495
H	1.137426	-0.800275	2.589914
H	2.029580	-2.237436	2.101612
H	-2.869688	-2.668259	-1.195738
H	3.824397	-1.836931	0.575274
H	2.592587	-1.728824	-0.688163
H	-1.043691	-4.310165	-0.960998
H	-0.589704	0.777291	-1.536539
H	-2.753127	3.403636	1.066224
H	1.306706	2.328368	-1.523719
H	-0.848149	4.972837	1.055811
H	1.194005	4.428530	-0.230703
H	-6.356974	2.379421	-0.382852
H	-7.940664	1.669495	-0.411887

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	1.732053
F2	C23	1.352664
F3	C23	1.352870
F4	C27	1.325341
F5	C27	1.329500
F6	C27	1.332675
O7	C16	1.408048
O7	C20	1.392259
O8	C31	1.207841
N9	C13	1.412222
N9	N10	1.334720
N9	C17	1.360677
N10	C24	1.306467
N11	C24	1.350475
N11	C17	1.309686
N12	H44	1.004696
N12	H45	1.003846
N12	C31	1.349433
C13	C15	1.382976
C13	C18	1.388939
C14	C16	1.505977
C14	C19	1.390396
C14	C15	1.391093
C15	H32	1.082018
C16	H34	1.095061
C16	H33	1.090678
C17	C21	1.464564
C18	C22	1.380553
C18	H35	1.080678
C19	C22	1.387918
C20	C23	1.517890
C20	H36	1.097568
C20	H37	1.098618
C21	C25	1.393294
C21	C26	1.393294
C22	H38	1.080706
C23	C27	1.542284
C24	C31	1.492095
C25	C28	1.384557
C25	H39	1.082001
C26	H40	1.081673
C26	C29	1.384705
C28	H41	1.079802
C28	C30	1.387046
C29	H42	1.081711
C29	C30	1.386963
C30	H43	1.081778

Total SCF energy

	Value	Units
Total Energy	-2061.54037349	Eh
Nuclear Repulsion	3348.85189981	Eh
Electronic Energy	-5410.39227330	Eh
One Electron Energy	-9494.74221074	Eh
Two Electron Energy	4084.34993744	Eh
Potential Energy	-4116.47974425	Eh
Kinetic Energy	2054.93937076	Eh
Virial Ratio	2.00321226
Dispersion correction	-0.024842505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28534	34.24967	0.96433
y	8.25593	-7.58957	0.66636
z	2.61085	-2.26641	0.34445
μ [Debye]			3.10539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54037349	Eh
Final Single Point Energy	-2061.565216
Nuclear Repulsion	3348.85189981	Eh
Dispersion correction	-0.024842505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License