Metaflumizone_Z_CONF56_gas

Title:	Metaflumizone_Z_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346522
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_Z_CONF56_gas
F	6.306126	-1.997819	1.652446
F	5.988726	-3.798270	0.519187
F	4.680648	-3.308333	2.160873
F	-8.315540	-1.804142	0.413606
F	-9.857163	-0.322310	0.140704
F	-8.349886	-0.056419	1.654528
O	-7.868056	0.172439	-0.506664
O	-1.785749	-1.927214	-1.813240
N	0.256539	0.138006	0.075361
N	-0.135718	-0.813498	-0.776620
N	-2.315285	-0.137848	-0.472263
N	6.936790	5.006611	-1.451902
C	1.850038	1.352260	1.369897
C	1.482758	0.264448	0.395801
C	2.595284	-0.553369	-0.151266
C	2.950460	2.216029	0.811223
C	3.397413	-1.306701	0.698916
C	4.470475	-2.030245	0.195996
C	2.886568	-0.527728	-1.513622
C	4.235148	2.169680	1.337803
C	2.705828	3.025353	-0.295267
C	4.751534	-2.001217	-1.162978
C	3.957454	-1.249022	-2.013078
C	5.362447	-2.792567	1.133649
C	5.263654	2.900547	0.769806
C	3.722569	3.760971	-0.873273
C	5.011388	3.694492	-0.345091
C	-3.708859	-0.117660	-0.519318
C	-1.474252	-1.023728	-1.072947
C	-4.481402	-0.993700	-1.282539
C	-4.355109	0.851439	0.249758
C	-6.485964	0.057427	-0.475130
C	-5.862977	-0.901352	-1.251382
C	-5.734394	0.942287	0.276358
C	6.074599	4.426795	-0.955508
C	-8.575862	-0.496544	0.414127
H	0.957198	1.940539	1.588098
H	2.176324	0.911014	2.316741
H	3.172364	-1.330872	1.757959
H	2.284930	0.074818	-2.182866
H	4.441582	1.542780	2.196082
H	1.708356	3.072271	-0.715746
H	5.586169	-2.557407	-1.566492
H	4.179549	-1.221161	-3.070915
H	6.262045	2.850333	1.181995
H	3.526336	4.384045	-1.735055
H	0.504654	-1.512669	-1.133824
H	-1.871975	0.540316	0.129083
H	-4.015477	-1.746605	-1.895696
H	-3.773881	1.548553	0.842013
H	-6.454225	-1.579067	-1.852464
H	-6.216064	1.707351	0.869710

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	1.338396
F2	C24	1.334626
F3	C24	1.336433
F4	C36	1.333259
F5	C36	1.321684
F6	C36	1.335429
O7	C32	1.387228
O7	C36	1.340292
O8	C29	1.208864
N9	C14	1.273689
N9	N10	1.336075
N10	C29	1.386968
N10	H47	1.013169
N11	C29	1.361228
N11	C28	1.394514
N11	H48	1.008983
N12	C35	1.151506
C13	H38	1.094383
C13	H37	1.091259
C13	C14	1.505687
C13	C16	1.506367
C14	C15	1.485201
C15	C19	1.393384
C15	C17	1.390586
C16	C21	1.392541
C16	C20	1.389193
C17	H39	1.082960
C17	C18	1.388491
C18	C22	1.388037
C18	C24	1.501979
C19	H40	1.083013
C19	C23	1.384384
C20	H41	1.082710
C20	C25	1.383695
C21	C26	1.381661
C21	H42	1.083492
C22	H43	1.081104
C22	C23	1.385291
C23	H44	1.081259
C25	H45	1.081298
C25	C27	1.391755
C26	C27	1.394435
C26	H46	1.081387
C27	C35	1.428039
C28	C30	1.395269
C28	C31	1.395804
C30	H49	1.076993
C30	C33	1.385008
C31	C34	1.382530
C31	H50	1.083771
C32	C34	1.382957
C32	C33	1.382005
C33	H51	1.081745
C34	H52	1.081386

Total SCF energy

	Value	Units
Total Energy	-1892.93667690	Eh
Nuclear Repulsion	3554.03005336	Eh
Electronic Energy	-5446.96673026	Eh
One Electron Energy	-9661.37994420	Eh
Two Electron Energy	4214.41321394	Eh
Potential Energy	-3778.76540490	Eh
Kinetic Energy	1885.82872800	Eh
Virial Ratio	2.00376914
Dispersion correction	-0.025778717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72914	-20.12105	0.60809
y	19.20193	-19.03613	0.16580
z	-9.10250	9.71072	0.60823
μ [Debye]			2.22636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9366769	Eh
Final Single Point Energy	-1892.96245561
Nuclear Repulsion	3554.03005336	Eh
Dispersion correction	-0.025778717	Eh

Report data

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