flupoxam_CONF33_gas

Title:	flupoxam_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371948
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_CONF33_gas
Cl	2.560807	-2.592616	-2.184717
F	2.775807	-0.850192	4.231639
F	3.567942	-1.869255	2.476471
F	5.348522	-0.332677	3.938262
F	4.219404	1.427963	3.424640
F	5.122459	0.224288	1.873514
O	2.479320	0.529560	0.950888
O	-3.607305	1.774158	3.018010
N	-2.244491	0.431624	-0.620441
N	-2.396126	0.747843	0.667048
N	-4.184275	1.391827	-0.507330
N	-5.379176	2.416863	1.748950
C	-1.098979	-0.294343	-1.019338
C	1.269050	-0.676892	-0.775720
C	0.124400	0.040571	-0.459412
C	2.598979	-0.339523	-0.144688
C	-3.327942	0.839282	-1.330307
C	-1.204533	-1.344991	-1.916375
C	1.155404	-1.703149	-1.710043
C	2.077510	-0.033113	2.165096
C	-3.514866	0.722266	-2.777426
C	-0.063173	-2.038150	-2.275904
C	3.217403	-0.655872	2.969000
C	-3.571929	1.319212	0.694160
C	-4.773309	0.374204	-3.261725
C	-2.484998	0.995230	-3.675161
C	4.506077	0.184033	3.050023
C	-4.992034	0.278070	-4.626167
C	-2.709744	0.902242	-5.038513
C	-3.960626	0.538597	-5.516691
C	-4.170183	1.852923	1.952064
H	0.176930	0.861325	0.242488
H	3.126101	-1.262837	0.111061
H	3.226256	0.177718	-0.875095
H	-2.160168	-1.633004	-2.330842
H	1.647721	0.773233	2.761645
H	1.297134	-0.797772	2.050447
H	-0.124304	-2.854403	-2.981799
H	-5.575928	0.179006	-2.563010
H	-1.509795	1.294284	-3.313835
H	-5.970534	0.000127	-4.994364
H	-1.906702	1.121257	-5.729347
H	-4.132695	0.464533	-6.582337
H	-5.779731	2.463023	0.828330
H	-5.872293	2.819960	2.524910

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	1.729631
F2	C23	1.351675
F3	C23	1.355640
F4	C27	1.328786
F5	C27	1.330369
F6	C27	1.328804
O7	C20	1.397266
O7	C16	1.403535
O8	C31	1.208005
N9	N10	1.334397
N9	C17	1.357925
N9	C13	1.413628
N10	C24	1.307559
N11	C24	1.350488
N11	C17	1.309925
N12	H44	1.005045
N12	C31	1.349425
N12	H45	1.003875
C13	C18	1.385525
C13	C15	1.386485
C14	C16	1.510209
C14	C19	1.392508
C14	C15	1.387454
C15	H32	1.081231
C16	H33	1.093514
C16	H34	1.092936
C17	C21	1.463826
C18	C22	1.382907
C18	H35	1.080728
C19	C22	1.384686
C20	H36	1.091230
C20	H37	1.098560
C20	C23	1.527562
C21	C25	1.392613
C21	C26	1.393221
C22	H38	1.080876
C23	C27	1.540352
C24	C31	1.491669
C25	C28	1.385202
C25	H39	1.081897
C26	C29	1.384878
C26	H40	1.082132
C28	H41	1.081796
C28	C30	1.387339
C29	H42	1.081710
C29	C30	1.387659
C30	H43	1.081986

Total SCF energy

	Value	Units
Total Energy	-2061.54234133	Eh
Nuclear Repulsion	3239.86915912	Eh
Electronic Energy	-5301.41150045	Eh
One Electron Energy	-9277.11100740	Eh
Two Electron Energy	3975.69950695	Eh
Potential Energy	-4116.45165746	Eh
Kinetic Energy	2054.90931614	Eh
Virial Ratio	2.00322789
Dispersion correction	-0.023029350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.09635	43.75902	-1.33733
y	8.16886	-8.32416	-0.15531
z	-31.35887	28.69610	-2.66277
μ [Debye]			7.58416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54234133	Eh
Final Single Point Energy	-2061.56537068
Nuclear Repulsion	3239.86915912	Eh
Dispersion correction	-0.023029350	Eh

Report data

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