Metaflumizone_E_CONF97_water

Title:	Metaflumizone_E_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346536
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_CONF97_water
F	-5.116861	-4.912970	0.215603
F	-4.356252	-4.314934	2.132389
F	-3.854226	-6.246600	1.331768
F	8.573447	2.777523	0.809183
F	6.940444	1.861961	1.878078
F	6.718249	3.837145	1.077304
O	6.871848	2.120888	-0.333835
O	0.512795	2.695084	-2.010437
N	-0.784089	-0.407759	-1.195525
N	-0.719858	0.858136	-1.619415
N	1.511307	0.840920	-1.094586
N	-5.449021	4.651067	2.431323
C	-3.204823	-0.433043	-1.609599
C	-1.894826	-1.038952	-1.179116
C	-1.827307	-2.440139	-0.719053
C	-3.685030	0.684049	-0.715463
C	-2.923040	-3.052562	-0.119932
C	-2.834770	-4.362563	0.341462
C	-0.644795	-3.172943	-0.859553
C	-4.244273	1.830915	-1.274096
C	-3.595915	0.582481	0.671635
C	-1.658161	-5.081004	0.199556
C	-0.565545	-4.475742	-0.407589
C	-4.034234	-4.964636	1.004057
C	-4.707936	2.858990	-0.473054
C	-4.051458	1.602284	1.485778
C	-4.609384	2.744122	0.911980
C	2.832737	1.244998	-0.920747
C	0.469535	1.545152	-1.598420
C	3.706374	0.287423	-0.397497
C	3.329985	2.511592	-1.229601
C	5.512119	1.841021	-0.492835
C	5.039443	0.578491	-0.181668
C	4.669066	2.803334	-1.012148
C	-5.074352	3.798589	1.749677
C	7.257084	2.639477	0.841091
H	-3.107149	-0.061005	-2.634751
H	-3.974120	-1.204134	-1.661988
H	-3.846424	-2.500366	0.007703
H	0.213312	-2.721420	-1.338604
H	-4.311759	1.924434	-2.350755
H	-3.163518	-0.298343	1.129521
H	-1.575098	-6.101584	0.545795
H	0.352666	-5.033222	-0.532223
H	-5.136402	3.747090	-0.917302
H	-3.974247	1.517372	2.561136
H	-1.514657	1.352150	-2.010441
H	1.300076	-0.108248	-0.812141
H	3.336530	-0.701670	-0.155603
H	2.696630	3.280794	-1.637722
H	5.701336	-0.181459	0.211777
H	5.045103	3.784761	-1.269327

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	1.340302
F2	C24	1.341246
F3	C24	1.335376
F4	C36	1.323966
F5	C36	1.334217
F6	C36	1.334372
O7	C32	1.397308
O7	C36	1.340818
O8	C29	1.222282
N9	N10	1.336525
N9	C14	1.277658
N10	H47	1.014227
N10	C29	1.373713
N11	C28	1.392723
N11	H48	1.012578
N11	C29	1.354651
N12	C35	1.154009
C13	H38	1.090479
C13	C14	1.506165
C13	C16	1.509295
C13	H37	1.094938
C14	C15	1.476327
C15	C17	1.390913
C15	C19	1.398241
C16	C21	1.393664
C16	C20	1.392884
C17	H39	1.083443
C17	C18	1.391682
C18	C22	1.385894
C18	C24	1.496742
C19	H40	1.081532
C19	C23	1.381245
C20	C25	1.383326
C20	H41	1.082818
C21	H42	1.082810
C21	C26	1.382153
C22	H43	1.080909
C22	C23	1.388804
C23	H44	1.081401
C25	H45	1.081509
C25	C27	1.393279
C26	C27	1.394389
C26	H46	1.081465
C27	C35	1.424722
C28	C31	1.395316
C28	C30	1.397849
C30	C33	1.381440
C30	H49	1.083329
C31	C34	1.387637
C31	H50	1.076742
C32	C34	1.380750
C32	C33	1.383557
C33	H51	1.081862
C34	H52	1.082009

Solvation input


CPCM Dielectric	-0.05622563Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95785214	Eh
Nuclear Repulsion	3569.56639458	Eh
Electronic Energy	-5462.52424672	Eh
One Electron Energy	-9691.88568331	Eh
Two Electron Energy	4229.36143659	Eh
Potential Energy	-3778.70905483	Eh
Kinetic Energy	1885.75120269	Eh
Virial Ratio	2.00382163
Dispersion correction	-0.025087400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.35203	18.78880	-0.56323
y	3.36768	-7.10019	-3.73252
z	-17.14052	15.02808	-2.11243
μ [Debye]			10.99494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95785214	Eh
Final Single Point Energy	-1892.98293954
CPCM Dielectric	-0.05622563	Eh
Nuclear Repulsion	3569.56639458	Eh
Dispersion correction	-0.025087400	Eh

Report data

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