Metaflumizone_E_CONF81_gas

Title:	Metaflumizone_E_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346626
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_CONF81_gas
F	-5.155761	-4.865903	0.398519
F	-4.135531	-6.238069	-0.911169
F	-4.815738	-4.332835	-1.651923
F	7.414248	3.168564	1.336324
F	8.869530	2.830357	-0.213990
F	7.873451	1.165010	0.725878
O	6.799016	2.498719	-0.694196
O	0.530549	2.925262	1.221771
N	-0.707300	-0.276449	0.792704
N	-0.631849	1.006826	1.135505
N	1.561532	1.024753	0.441234
N	-6.236387	4.305078	-2.437128
C	-3.037946	-0.313526	1.535531
C	-1.793685	-0.929819	0.949473
C	-1.786399	-2.346791	0.544240
C	-3.713888	0.706676	0.648190
C	-2.965867	-2.987559	0.183087
C	-2.960943	-4.318736	-0.217149
C	-0.593424	-3.073174	0.496550
C	-4.407715	1.770474	1.219144
C	-3.680792	0.595503	-0.738899
C	-1.773588	-5.028469	-0.259546
C	-0.590637	-4.394616	0.099968
C	-4.267396	-4.948899	-0.598595
C	-5.060469	2.699906	0.430727
C	-4.329646	1.518909	-1.538315
C	-5.023735	2.576381	-0.955927
C	2.860585	1.457670	0.179172
C	0.526332	1.750311	0.939783
C	3.297967	2.770163	0.355004
C	3.762996	0.503891	-0.293401
C	5.497584	2.139875	-0.376568
C	4.613794	3.100108	0.077308
C	5.075618	0.837069	-0.570002
C	-5.693607	3.533540	-1.777370
C	7.716707	2.413812	0.279314
H	-3.753916	-1.094608	1.796914
H	-2.778999	0.152074	2.493683
H	-3.902568	-2.443666	0.193496
H	0.330815	-2.596114	0.791288
H	-4.440577	1.875117	2.296953
H	-3.137472	-0.215003	-1.208735
H	-1.754966	-6.065714	-0.561619
H	0.338784	-4.947081	0.078423
H	-5.593527	3.523469	0.885352
H	-4.296415	1.424540	-2.614935
H	-1.444176	1.554389	1.391276
H	1.356930	0.056494	0.245191
H	2.624217	3.533255	0.706454
H	3.438511	-0.518760	-0.446995
H	4.943866	4.121945	0.206525
H	5.759454	0.087312	-0.943706

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	1.338027
F2	C24	1.333060
F3	C24	1.337802
F4	C36	1.333567
F5	C36	1.321310
F6	C36	1.335475
O7	C36	1.340555
O7	C32	1.386860
O8	C29	1.208323
N9	N10	1.330414
N9	C14	1.277381
N10	H47	1.012482
N10	C29	1.390130
N11	H48	1.008871
N11	C29	1.358906
N11	C28	1.394142
N12	C35	1.151157
C13	C14	1.507139
C13	H37	1.091340
C13	C16	1.511649
C13	H38	1.096308
C14	C15	1.473797
C15	C17	1.390022
C15	C19	1.397532
C16	C20	1.392498
C16	C21	1.391931
C17	H39	1.083207
C17	C18	1.390052
C18	C22	1.383955
C18	C24	1.499809
C19	H40	1.081052
C19	C23	1.379672
C20	C25	1.382582
C20	H41	1.083375
C21	H42	1.082988
C21	C26	1.383024
C22	H43	1.080496
C22	C23	1.389386
C23	H44	1.081437
C25	H45	1.081245
C25	C27	1.392630
C26	H46	1.081259
C26	C27	1.392545
C27	C35	1.428163
C28	C30	1.394582
C28	C31	1.395480
C30	H49	1.076924
C30	C33	1.384695
C31	C34	1.382206
C31	H50	1.083834
C32	C33	1.381715
C32	C34	1.383031
C33	H51	1.081571
C34	H52	1.081398

Total SCF energy

	Value	Units
Total Energy	-1892.93790292	Eh
Nuclear Repulsion	3557.17624885	Eh
Electronic Energy	-5450.11415176	Eh
One Electron Energy	-9667.58185873	Eh
Two Electron Energy	4217.46770697	Eh
Potential Energy	-3778.78489463	Eh
Kinetic Energy	1885.84699171	Eh
Virial Ratio	2.00376007
Dispersion correction	-0.024982429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62441	20.42169	-0.20273
y	6.07228	-8.27692	-2.20464
z	5.01572	-3.90632	1.10940
μ [Debye]			6.29438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93790292	Eh
Final Single Point Energy	-1892.96288534
Nuclear Repulsion	3557.17624885	Eh
Dispersion correction	-0.024982429	Eh

Report data

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