Metaflumizone_Z_CONF70_gas

Title:	Metaflumizone_Z_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346517
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_CONF70_gas
F	6.578292	-0.620019	-0.345829
F	5.482907	-1.206165	-2.098252
F	6.786774	-2.619018	-1.124418
F	-7.909570	0.477250	-1.908033
F	-7.630533	2.094319	-0.528945
F	-9.435628	0.919638	-0.453359
O	-7.619960	0.009172	0.248278
O	-1.677671	-2.625715	-0.794616
N	0.421975	-0.620482	1.088312
N	-0.008531	-1.656221	0.360777
N	-2.127040	-0.784061	0.504654
N	4.717066	5.307335	-2.288449
C	2.058915	0.752807	2.127050
C	1.652612	-0.495821	1.389443
C	2.703842	-1.486883	1.050888
C	2.656935	1.774161	1.189036
C	3.761892	-1.152149	0.215897
C	4.771941	-2.071121	-0.038613
C	2.658357	-2.765046	1.610363
C	3.989773	2.158168	1.285303
C	1.870227	2.322910	0.178574
C	4.724747	-3.336963	0.522885
C	3.660308	-3.681158	1.343926
C	5.912571	-1.635984	-0.908855
C	4.532857	3.067161	0.392438
C	2.397110	3.235304	-0.714087
C	3.736549	3.610224	-0.611577
C	-3.505064	-0.629462	0.374574
C	-1.333812	-1.745788	-0.041156
C	-4.315607	-1.430581	-0.429259
C	-4.093575	0.397402	1.114412
C	-6.245143	-0.173703	0.257506
C	-5.680348	-1.195921	-0.481203
C	-5.454218	0.628130	1.060368
C	4.284038	4.549103	-1.538055
C	-8.130133	0.862663	-0.650396
H	1.173229	1.171904	2.608354
H	2.773768	0.504755	2.913956
H	3.795452	-0.171285	-0.239489
H	1.841355	-3.036297	2.267610
H	4.617168	1.734408	2.059417
H	0.833629	2.023869	0.085607
H	5.505558	-4.058885	0.329937
H	3.618754	-4.668378	1.783294
H	5.572999	3.352438	0.469229
H	1.778205	3.657250	-1.494032
H	0.633349	-2.300247	-0.086575
H	-1.653836	-0.129010	1.108555
H	-3.892795	-2.232923	-1.010636
H	-3.480322	1.026155	1.749447
H	-6.305235	-1.829343	-1.096275
H	-5.894731	1.417908	1.653219

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	1.338793
F2	C24	1.335672
F3	C24	1.333062
F4	C36	1.333732
F5	C36	1.334664
F6	C36	1.321509
O7	C36	1.340275
O7	C32	1.386957
O8	C29	1.208393
N9	N10	1.336936
N9	C14	1.273062
N10	C29	1.387783
N10	H47	1.013362
N11	H48	1.008816
N11	C29	1.360896
N11	C28	1.392757
N12	C35	1.151312
C13	H38	1.091680
C13	C16	1.510186
C13	H37	1.091666
C13	C14	1.506060
C14	C15	1.483883
C15	C19	1.395988
C15	C17	1.388786
C16	C20	1.390391
C16	C21	1.393222
C17	H39	1.081941
C17	C18	1.389059
C18	C24	1.499234
C18	C22	1.385591
C19	H40	1.083071
C19	C23	1.383530
C20	H41	1.082797
C20	C25	1.385069
C21	C26	1.380910
C21	H42	1.082868
C22	H43	1.080771
C22	C23	1.387663
C23	H44	1.081376
C25	H45	1.081284
C25	C27	1.391787
C26	C27	1.394694
C26	H46	1.081386
C27	C35	1.428145
C28	C30	1.394604
C28	C31	1.395763
C30	H49	1.077275
C30	C33	1.385742
C31	H50	1.083826
C31	C34	1.381125
C32	C33	1.381888
C32	C34	1.383143
C33	H51	1.081675
C34	H52	1.081329

Total SCF energy

	Value	Units
Total Energy	-1892.93627644	Eh
Nuclear Repulsion	3591.65588084	Eh
Electronic Energy	-5484.59215728	Eh
One Electron Energy	-9736.75226417	Eh
Two Electron Energy	4252.16010690	Eh
Potential Energy	-3778.79792635	Eh
Kinetic Energy	1885.86164991	Eh
Virial Ratio	2.00375140
Dispersion correction	-0.025804238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03348	-14.99102	1.04246
y	-2.21034	0.94778	-1.26256
z	18.61205	-15.97649	2.63556
μ [Debye]			7.88652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93627644	Eh
Final Single Point Energy	-1892.96208067
Nuclear Repulsion	3591.65588084	Eh
Dispersion correction	-0.025804238	Eh

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