Metaflumizone_E_CONF84_gas

Title:	Metaflumizone_E_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346624
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_CONF84_gas
F	-0.461423	-5.457579	0.000626
F	-1.163441	-5.310813	2.023858
F	0.262454	-3.880861	1.272337
F	8.649810	1.244636	0.586784
F	7.421149	1.652080	-1.135848
F	7.323206	-0.265435	-0.186653
O	6.540922	1.509996	0.903971
O	0.581882	3.022317	-1.458231
N	-1.281268	0.168444	-0.859549
N	-0.944278	1.383806	-1.279413
N	1.166730	1.049541	-0.433196
N	-7.659575	4.450324	1.899755
C	-3.525134	0.403222	-1.830722
C	-2.443520	-0.317668	-1.071652
C	-2.724867	-1.654284	-0.512082
C	-4.416679	1.286284	-0.985094
C	-1.687590	-2.473252	-0.061756
C	-1.952705	-3.711026	0.495092
C	-4.033453	-2.115084	-0.387581
C	-4.102654	1.616323	0.328132
C	-5.588430	1.796995	-1.541744
C	-3.263663	-4.164941	0.603749
C	-4.296785	-3.360328	0.162088
C	-0.824693	-4.590412	0.951028
C	-4.935147	2.436222	1.071323
C	-6.427138	2.614751	-0.810488
C	-6.101690	2.939402	0.505745
C	2.514430	1.233033	-0.124998
C	0.328956	1.905832	-1.071890
C	3.239204	2.386148	-0.422894
C	3.158249	0.178785	0.523902
C	5.207979	1.398947	0.537411
C	4.582713	2.458007	-0.092153
C	4.496996	0.255853	0.855995
C	-6.965322	3.776942	1.274999
C	7.460688	1.040970	0.048756
H	-3.081573	1.003653	-2.633159
H	-4.139670	-0.328299	-2.359041
H	-0.669611	-2.123936	-0.156581
H	-4.867935	-1.498709	-0.695095
H	-3.204879	1.228782	0.792179
H	-5.850071	1.549847	-2.563656
H	-3.482635	-5.131870	1.035368
H	-5.319548	-3.698922	0.254659
H	-4.680519	2.685184	2.092314
H	-7.334837	3.001735	-1.252781
H	-1.603812	2.025596	-1.700415
H	0.762761	0.162616	-0.173384
H	2.768398	3.222923	-0.911386
H	2.608018	-0.720929	0.774095
H	5.139519	3.357010	-0.319622
H	4.975905	-0.566854	1.368716

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	1.336865
F2	C24	1.335924
F3	C24	1.337382
F4	C36	1.320971
F5	C36	1.333531
F6	C36	1.334546
O7	C32	1.386880
O7	C36	1.340652
O8	C29	1.208209
N9	N10	1.329268
N9	C14	1.277545
N10	C29	1.391654
N10	H47	1.011989
N11	C29	1.357582
N11	C28	1.394615
N11	H48	1.008627
N12	C35	1.151412
C13	H37	1.095979
C13	H38	1.091741
C13	C14	1.505244
C13	C16	1.513188
C14	C15	1.476082
C15	C19	1.392923
C15	C17	1.396226
C16	C20	1.390000
C16	C21	1.394161
C17	C18	1.382914
C17	H39	1.080414
C18	C22	1.391566
C18	C24	1.501202
C19	C23	1.386403
C19	H40	1.082055
C20	H41	1.082371
C20	C25	1.384779
C21	C26	1.380902
C21	H42	1.083440
C22	H43	1.081293
C22	C23	1.381958
C23	H44	1.081323
C25	C27	1.390644
C25	H45	1.081314
C26	H46	1.081340
C26	C27	1.394197
C27	C35	1.427965
C28	C30	1.394171
C28	C31	1.395354
C30	H49	1.077254
C30	C33	1.385485
C31	H50	1.083899
C31	C34	1.381473
C32	C33	1.381635
C32	C34	1.383350
C33	H51	1.081657
C34	H52	1.081242

Total SCF energy

	Value	Units
Total Energy	-1892.93768347	Eh
Nuclear Repulsion	3581.89957835	Eh
Electronic Energy	-5474.83726182	Eh
One Electron Energy	-9717.06940217	Eh
Two Electron Energy	4242.23214035	Eh
Potential Energy	-3778.76692967	Eh
Kinetic Energy	1885.82924620	Eh
Virial Ratio	2.00376940
Dispersion correction	-0.024881921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.49830	44.68808	-1.81021
y	14.93860	-16.43934	-1.50075
z	-8.53151	7.36125	-1.17025
μ [Debye]			6.67608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93768347	Eh
Final Single Point Energy	-1892.96256539
Nuclear Repulsion	3581.89957835	Eh
Dispersion correction	-0.024881921	Eh

Report data

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