Metaflumizone_E_CONF94_gas

Title:	Metaflumizone_E_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346621
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF94_gas
F	-0.784218	-5.799169	1.289543
F	-1.452428	-4.281384	2.658138
F	0.216689	-3.895093	1.358504
F	8.425952	1.524828	0.084490
F	6.905653	0.620885	1.314265
F	6.773390	2.700423	0.814008
O	6.495465	1.191171	-0.797144
O	0.158796	2.906838	-1.398752
N	-1.501197	-0.106192	-1.080671
N	-1.280904	1.181480	-1.324242
N	0.956525	0.792176	-0.972986
N	-6.149955	4.768152	2.881765
C	-3.864447	0.152773	-1.678726
C	-2.659353	-0.626965	-1.213591
C	-2.763502	-2.057868	-0.864536
C	-4.342566	1.173816	-0.672331
C	-1.880754	-2.602449	0.068243
C	-1.921381	-3.949921	0.383725
C	-3.701511	-2.900193	-1.457956
C	-4.482938	0.833085	0.670923
C	-4.676277	2.462479	-1.076693
C	-2.856108	-4.781405	-0.220410
C	-3.742814	-4.247827	-1.139970
C	-0.980969	-4.486298	1.423102
C	-4.948559	1.755455	1.588000
C	-5.141935	3.395992	-0.166779
C	-5.280553	3.043936	1.172074
C	2.337119	0.973057	-0.902443
C	-0.000497	1.720690	-1.233218
C	3.107668	-0.162309	-0.646511
C	2.979712	2.196547	-1.086389
C	5.109940	1.129026	-0.776808
C	4.486044	-0.089609	-0.581563
C	4.362109	2.264677	-1.024788
C	-5.760415	3.999613	2.118468
C	7.129306	1.505081	0.340705
H	-3.634336	0.650425	-2.626960
H	-4.691307	-0.523841	-1.896007
H	-1.164828	-1.949353	0.547935
H	-4.394515	-2.521095	-2.197483
H	-4.227482	-0.164112	1.007491
H	-4.575570	2.744701	-2.118161
H	-2.898796	-5.835230	0.016369
H	-4.468666	-4.889521	-1.620320
H	-5.055497	1.482209	2.628729
H	-5.394815	4.395811	-0.491633
H	-2.025692	1.859067	-1.429915
H	0.619791	-0.152507	-0.859966
H	2.625986	-1.121930	-0.498820
H	2.413667	3.092111	-1.281399
H	5.069231	-0.981685	-0.398009
H	4.853555	3.213780	-1.189942

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.334234
F2	C24	1.337751
F3	C24	1.337191
F4	C36	1.321865
F5	C36	1.334032
F6	C36	1.333992
O7	C32	1.387067
O7	C36	1.339774
O8	C29	1.208190
N9	N10	1.328892
N9	C14	1.276792
N10	C29	1.392291
N10	H47	1.012423
N11	C28	1.394179
N11	H48	1.009252
N11	C29	1.358584
N12	C35	1.151093
C13	H37	1.095334
C13	C14	1.508838
C13	H38	1.090282
C13	C16	1.511277
C14	C15	1.476540
C15	C17	1.394951
C15	C19	1.393384
C16	C20	1.392887
C16	C21	1.391231
C17	C18	1.384507
C17	H39	1.081290
C18	C22	1.389266
C18	C24	1.500793
C19	C23	1.385258
C19	H40	1.082067
C20	C25	1.381521
C20	H41	1.083022
C21	H42	1.083719
C21	C26	1.384279
C22	C23	1.384393
C22	H43	1.080941
C23	H44	1.081373
C25	C27	1.394058
C25	H45	1.081303
C26	H46	1.081257
C26	C27	1.391289
C27	C35	1.428022
C28	C31	1.394163
C28	C30	1.395816
C30	C33	1.381819
C30	H49	1.083837
C31	C34	1.385445
C31	H50	1.077251
C32	C34	1.382190
C32	C33	1.382909
C33	H51	1.081480
C34	H52	1.081477

Total SCF energy

	Value	Units
Total Energy	-1892.93684732	Eh
Nuclear Repulsion	3604.40384148	Eh
Electronic Energy	-5497.34068880	Eh
One Electron Energy	-9762.32684789	Eh
Two Electron Energy	4264.98615909	Eh
Potential Energy	-3778.77395936	Eh
Kinetic Energy	1885.83711204	Eh
Virial Ratio	2.00376477
Dispersion correction	-0.024929477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.74286	41.60181	-2.14105
y	8.03354	-10.13946	-2.10592
z	-18.72625	16.72923	-1.99701
μ [Debye]			9.16708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93684732	Eh
Final Single Point Energy	-1892.96177679
Nuclear Repulsion	3604.40384148	Eh
Dispersion correction	-0.024929477	Eh

Report data

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