flupoxam_CONF9_gas

Title:	flupoxam_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371910
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_CONF9_gas
Cl	1.351335	-4.246920	1.699022
F	4.790224	-0.589145	-0.185271
F	5.054368	0.517201	-2.044139
F	2.774008	0.986237	0.564383
F	2.706065	1.948684	-1.371307
F	4.427791	2.185670	-0.098400
O	1.941534	-1.001553	-1.218042
O	-6.595468	-0.552959	-1.202145
N	-2.716382	-0.286555	0.142885
N	-3.925346	-0.701321	-0.238056
N	-3.761958	1.518710	-0.440672
N	-6.329382	1.694290	-1.399898
C	-1.735495	-1.236575	0.509950
C	0.513125	-2.076276	0.326113
C	-0.459783	-1.150842	-0.025009
C	1.906350	-2.002363	-0.234006
C	-2.628204	1.063216	0.031727
C	-2.077559	-2.257662	1.381093
C	0.163680	-3.083900	1.220010
C	3.142321	-0.815611	-1.891872
C	-1.481185	1.889291	0.410610
C	-1.117298	-3.187076	1.736290
C	4.130373	0.087801	-1.154846
C	-4.521005	0.410781	-0.584332
C	-0.758364	1.647350	1.576731
C	-1.140443	2.972664	-0.394834
C	3.494164	1.328454	-0.497363
C	0.299883	2.470739	1.920617
C	-0.076041	3.788865	-0.050135
C	0.647258	3.538428	1.106249
C	-5.923592	0.444411	-1.090111
H	-0.220123	-0.364820	-0.725920
H	2.610021	-1.808119	0.583842
H	2.184783	-2.974084	-0.663967
H	-3.084199	-2.330900	1.768202
H	3.656045	-1.761335	-2.114827
H	2.901605	-0.342657	-2.845459
H	-1.362333	-3.990292	2.416679
H	-1.028467	0.826148	2.227571
H	-1.712604	3.167699	-1.291935
H	0.853682	2.279135	2.829689
H	0.189193	4.622018	-0.687000
H	1.478638	4.176579	1.374832
H	-5.725667	2.483585	-1.252026
H	-7.265354	1.840916	-1.731501

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	1.729911
F2	C23	1.354155
F3	C23	1.352403
F4	C27	1.327796
F5	C27	1.330249
F6	C27	1.328778
O7	C16	1.403989
O7	C20	1.389428
O8	C31	1.207773
N9	C13	1.414006
N9	N10	1.333694
N9	C17	1.357208
N10	C24	1.308238
N11	C17	1.309975
N11	C24	1.350665
N12	C31	1.350123
N12	H44	1.004651
N12	H45	1.003745
C13	C18	1.385105
C13	C15	1.385991
C14	C16	1.503420
C14	C19	1.391571
C14	C15	1.387899
C15	H32	1.080067
C16	H33	1.096248
C16	H34	1.098469
C17	C21	1.463422
C18	H35	1.080991
C18	C22	1.382779
C19	C22	1.384953
C20	C23	1.528269
C20	H37	1.091310
C20	H36	1.099097
C21	C26	1.392315
C21	C25	1.393142
C22	H38	1.080799
C23	C27	1.541514
C24	C31	1.491373
C25	H39	1.082091
C25	C28	1.384238
C26	C29	1.384902
C26	H40	1.081756
C28	H41	1.081581
C28	C30	1.387020
C29	H42	1.081707
C29	C30	1.386760
C30	H43	1.081927

Total SCF energy

	Value	Units
Total Energy	-2061.54196813	Eh
Nuclear Repulsion	3394.92709778	Eh
Electronic Energy	-5456.46906591	Eh
One Electron Energy	-9587.13899404	Eh
Two Electron Energy	4130.66992813	Eh
Potential Energy	-4116.46741535	Eh
Kinetic Energy	2054.92544722	Eh
Virial Ratio	2.00321984
Dispersion correction	-0.025349158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.65106	28.25400	1.60295
y	6.42022	-5.62878	0.79145
z	0.68634	-0.56457	0.12177
μ [Debye]			4.55447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54196813	Eh
Final Single Point Energy	-2061.56731729
Nuclear Repulsion	3394.92709778	Eh
Dispersion correction	-0.025349158	Eh

Report data

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