flupoxam_CONF3_gas

Title:	flupoxam_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371950
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_CONF3_gas
Cl	1.180449	-4.921301	0.695163
F	3.658109	1.974944	0.316466
F	4.712689	0.544421	-0.947557
F	3.590040	2.792830	-2.166455
F	1.633969	2.028445	-1.673001
F	2.963141	0.886084	-2.930933
O	2.332961	-1.014231	-1.012739
O	-6.311778	0.255785	-1.315436
N	-2.512579	-0.375226	0.131965
N	-3.727363	-0.503354	-0.401188
N	-3.332989	1.628866	0.149412
N	-5.802193	2.401202	-0.770500
C	-1.642075	-1.483487	0.226464
C	0.560683	-2.408491	-0.081725
C	-0.341700	-1.366937	-0.238614
C	1.983932	-2.294520	-0.573358
C	-2.285856	0.916244	0.479239
C	-2.094269	-2.664791	0.789120
C	0.098709	-3.584543	0.502604
C	2.641860	-0.091172	-0.010976
C	-1.091561	1.417268	1.163019
C	-1.215452	-3.725199	0.918358
C	3.490360	1.011632	-0.619735
C	-4.186586	0.722140	-0.376611
C	-0.523833	2.617303	0.745343
C	-0.542229	0.740147	2.250560
C	2.908620	1.688001	-1.879636
C	0.592180	3.122725	1.392151
C	0.565965	1.255735	2.902389
C	1.139267	2.444002	2.471039
C	-5.546920	1.079849	-0.874803
H	-0.033460	-0.459085	-0.739426
H	2.671623	-2.639441	0.210568
H	2.125512	-2.963180	-1.426136
H	-3.120438	-2.755094	1.117212
H	1.753079	0.352326	0.452157
H	3.231844	-0.545487	0.797941
H	-1.547952	-4.658394	1.350726
H	-0.958482	3.148138	-0.090843
H	-0.989442	-0.180476	2.602544
H	1.035508	4.048951	1.052978
H	0.978886	0.729545	3.752730
H	2.008796	2.841393	2.976891
H	-5.127739	3.027553	-0.367917
H	-6.695227	2.755058	-1.061846

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	1.730365
F2	C23	1.353729
F3	C23	1.349015
F4	C27	1.329378
F5	C27	1.335416
F6	C27	1.323355
O7	C20	1.396777
O7	C16	1.397862
O8	C31	1.207579
N9	C13	1.412427
N9	N10	1.332805
N9	C17	1.356428
N10	C24	1.308941
N11	C24	1.351843
N11	C17	1.308856
N12	C31	1.349821
N12	H45	1.003796
N12	H44	1.004628
C13	C18	1.384392
C13	C15	1.385950
C14	C19	1.392106
C14	C16	1.510076
C14	C15	1.386991
C15	H32	1.081675
C16	H34	1.092878
C16	H33	1.098376
C17	C21	1.464555
C18	H35	1.081121
C18	C22	1.383288
C19	C22	1.385516
C20	H36	1.095954
C20	H37	1.099468
C20	C23	1.518788
C21	C26	1.393917
C21	C25	1.391708
C22	H38	1.080903
C23	C27	1.543777
C24	C31	1.492200
C25	H39	1.081625
C25	C28	1.385387
C26	H40	1.082330
C26	C29	1.385210
C28	H41	1.081422
C28	C30	1.387072
C29	C30	1.388062
C29	H42	1.081878
C30	H43	1.081613

Total SCF energy

	Value	Units
Total Energy	-2061.54183617	Eh
Nuclear Repulsion	3425.70761917	Eh
Electronic Energy	-5487.24945534	Eh
One Electron Energy	-9648.16479070	Eh
Two Electron Energy	4160.91533536	Eh
Potential Energy	-4116.46256508	Eh
Kinetic Energy	2054.92072890	Eh
Virial Ratio	2.00322207
Dispersion correction	-0.027126529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.55429	22.83961	1.28532
y	1.37855	-1.03743	0.34113
z	16.55471	-14.91012	1.64459
μ [Debye]			5.37582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54183617	Eh
Final Single Point Energy	-2061.5689627
Nuclear Repulsion	3425.70761917	Eh
Dispersion correction	-0.027126529	Eh

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