Metaflumizone_E_CONF64_gas

Title:	Metaflumizone_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346633
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_CONF64_gas
F	0.537665	-4.275898	-0.574494
F	-0.651658	-5.985164	-1.129096
F	-0.325798	-5.524874	0.946984
F	7.064406	0.210969	0.477374
F	7.113263	2.318559	0.869920
F	8.283670	1.501162	-0.743162
O	6.151938	1.600362	-1.002154
O	0.115642	2.854392	1.386452
N	-1.543259	-0.118097	0.797482
N	-1.304985	1.113597	1.235982
N	0.850504	0.870332	0.484484
N	-6.189263	5.430484	-2.142442
C	-3.890147	0.051209	1.479055
C	-2.699219	-0.652645	0.881459
C	-2.821029	-2.027664	0.361707
C	-4.379491	1.233168	0.675170
C	-1.697646	-2.849879	0.294828
C	-1.781735	-4.123403	-0.239810
C	-4.035232	-2.524001	-0.109217
C	-4.876482	2.360794	1.322449
C	-4.359258	1.213418	-0.716961
C	-2.995951	-4.607752	-0.710845
C	-4.118536	-3.800696	-0.641520
C	-0.552599	-4.982941	-0.253881
C	-5.346382	3.445307	0.603911
C	-4.825503	2.291109	-1.446411
C	-5.322968	3.413541	-0.787839
C	2.181144	1.124166	0.158239
C	-0.057922	1.708168	1.046944
C	2.824918	2.343562	0.361839
C	2.892354	0.071494	-0.420128
C	4.842641	1.436203	-0.574553
C	4.153028	2.491284	-0.007456
C	4.215973	0.221305	-0.783322
C	-5.801008	4.530764	-1.538311
C	7.129574	1.408484	-0.106179
H	-4.709253	-0.656237	1.619682
H	-3.630581	0.380737	2.491668
H	-0.757095	-2.477566	0.676774
H	-4.927196	-1.910232	-0.087034
H	-4.895900	2.395275	2.405178
H	-3.963870	0.353593	-1.243770
H	-3.073677	-5.601379	-1.129026
H	-5.066342	-4.167195	-1.011288
H	-5.724957	4.318037	1.117881
H	-4.800431	2.268280	-2.527197
H	-2.039870	1.746332	1.527591
H	0.497717	-0.044904	0.247856
H	2.300295	3.176391	0.800393
H	2.406696	-0.882615	-0.589223
H	4.640424	3.445742	0.137680
H	4.751840	-0.600095	-1.238956

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	1.338424
F2	C24	1.334266
F3	C24	1.336865
F4	C36	1.333725
F5	C36	1.334643
F6	C36	1.321467
O7	C36	1.339911
O7	C32	1.387101
O8	C29	1.207982
N9	N10	1.328957
N9	C14	1.276337
N10	C29	1.394423
N10	H47	1.012643
N11	H48	1.009014
N11	C28	1.393367
N11	C29	1.357781
N12	C35	1.151179
C13	H38	1.096060
C13	H37	1.091417
C13	C14	1.506931
C13	C16	1.510866
C14	C15	1.475011
C15	C19	1.393703
C15	C17	1.393736
C16	C20	1.391945
C16	C21	1.392418
C17	C18	1.383753
C17	H39	1.081266
C18	C22	1.389528
C18	C24	1.499926
C19	H40	1.082961
C19	C23	1.385726
C20	C25	1.383211
C20	H41	1.083452
C21	C26	1.382353
C21	H42	1.083124
C22	H43	1.080838
C22	C23	1.384320
C23	H44	1.081382
C25	H45	1.081269
C25	C27	1.392309
C26	H46	1.081318
C26	C27	1.393213
C27	C35	1.428257
C28	C30	1.393852
C28	C31	1.395868
C30	H49	1.077573
C30	C33	1.386390
C31	C34	1.380696
C31	H50	1.083873
C32	C33	1.382158
C32	C34	1.382850
C33	H51	1.081485
C34	H52	1.081413

Total SCF energy

	Value	Units
Total Energy	-1892.93749357	Eh
Nuclear Repulsion	3604.82660558	Eh
Electronic Energy	-5497.76409915	Eh
One Electron Energy	-9763.08047293	Eh
Two Electron Energy	4265.31637378	Eh
Potential Energy	-3778.78286105	Eh
Kinetic Energy	1885.84536748	Eh
Virial Ratio	2.00376071
Dispersion correction	-0.025208868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.52847	45.18766	-2.34081
y	12.68574	-14.66752	-1.98178
z	3.18868	-2.43998	0.74870
μ [Debye]			8.02475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93749357	Eh
Final Single Point Energy	-1892.96270243
Nuclear Repulsion	3604.82660558	Eh
Dispersion correction	-0.025208868	Eh

Report data

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