Metaflumizone_Z_CONF83_water

Title:	Metaflumizone_Z_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346457
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_CONF83_water
F	3.812002	-3.094813	-1.758243
F	5.883389	-2.852743	-1.230497
F	4.829274	-1.255688	-2.207706
F	-7.845299	1.034597	-1.563275
F	-9.554782	-0.135263	-0.966462
F	-7.923193	-1.055180	-2.027163
O	-7.710965	-0.438765	0.101831
O	-1.509455	-2.682835	0.345801
N	0.319930	0.167304	1.089165
N	0.036292	-1.105671	0.764449
N	-2.169860	-0.499839	0.617708
N	7.096895	4.669825	-1.520448
C	1.744724	1.938068	1.798856
C	1.513557	0.516961	1.366117
C	2.706432	-0.363013	1.309538
C	2.907613	2.561650	1.075718
C	3.122084	-0.909063	0.101218
C	4.290463	-1.662234	0.043232
C	3.468947	-0.574988	2.457359
C	4.019047	3.015986	1.778051
C	2.897558	2.659629	-0.315247
C	5.042309	-1.879735	1.188827
C	4.623368	-1.335536	2.395553
C	4.709747	-2.218765	-1.282427
C	5.103431	3.563203	1.114677
C	3.973364	3.199043	-0.994156
C	5.080649	3.653023	-0.275630
C	-3.552158	-0.564936	0.463469
C	-1.260222	-1.505217	0.562041
C	-4.265485	-1.712574	0.113934
C	-4.255741	0.624141	0.678495
C	-6.316203	-0.471237	0.190001
C	-5.645104	-1.659030	-0.020909
C	-5.629323	0.677421	0.541135
C	6.195297	4.211869	-0.964295
C	-8.237303	-0.152674	-1.097152
H	0.831818	2.511876	1.629338
H	1.937593	1.955244	2.875493
H	2.543246	-0.723284	-0.796384
H	3.158209	-0.140933	3.399512
H	4.040216	2.938273	2.857690
H	2.040638	2.304158	-0.874702
H	5.953269	-2.461159	1.159063
H	5.209817	-1.500997	3.289276
H	5.964365	3.913116	1.668126
H	3.961700	3.267819	-2.073600
H	0.737641	-1.838486	0.800912
H	-1.795454	0.414300	0.837783
H	-3.768686	-2.651940	-0.059544
H	-3.719684	1.523464	0.957420
H	-6.187751	-2.558866	-0.279493
H	-6.154688	1.605527	0.723755

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	1.341569
F2	C24	1.334938
F3	C24	1.340875
F4	C36	1.334373
F5	C36	1.324060
F6	C36	1.333455
O7	C36	1.340313
O7	C32	1.397923
O8	C29	1.222972
N9	C14	1.274248
N9	N10	1.344008
N10	C29	1.371698
N10	H47	1.015006
N11	C29	1.356954
N11	C28	1.392399
N11	H48	1.012059
N12	C35	1.154084
C13	C14	1.503412
C13	H38	1.093911
C13	H37	1.091508
C13	C16	1.504691
C14	C15	1.483410
C15	C17	1.389595
C15	C19	1.394222
C16	C20	1.391035
C16	C21	1.394448
C17	C18	1.391308
C17	H39	1.084093
C18	C24	1.497631
C18	C22	1.387432
C19	C23	1.383814
C19	H40	1.082873
C20	H41	1.082639
C20	C25	1.383980
C21	H42	1.083357
C21	C26	1.381754
C22	H43	1.081105
C22	C23	1.388471
C23	H44	1.081684
C25	H45	1.081643
C25	C27	1.393392
C26	C27	1.395872
C26	H46	1.081696
C27	C35	1.424433
C28	C30	1.395737
C28	C31	1.398274
C30	C33	1.387227
C30	H49	1.076714
C31	H50	1.083484
C31	C34	1.381461
C32	C33	1.380474
C32	C34	1.383660
C33	H51	1.082144
C34	H52	1.082007

Solvation input


CPCM Dielectric	-0.05547270Eh
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	-1892.95590003	Eh
Nuclear Repulsion	3584.49636034	Eh
Electronic Energy	-5477.45226037	Eh
One Electron Energy	-9722.13786787	Eh
Two Electron Energy	4244.68560750	Eh
Potential Energy	-3778.70116576	Eh
Kinetic Energy	1885.74526572	Eh
Virial Ratio	2.00382376
Dispersion correction	-0.025869798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67643	-22.91602	0.76041
y	14.75129	-13.64693	1.10436
z	24.19884	-20.70614	3.49270
μ [Debye]			9.50944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95590003	Eh
Final Single Point Energy	-1892.98176983
CPCM Dielectric	-0.0554727	Eh
Nuclear Repulsion	3584.49636034	Eh
Dispersion correction	-0.025869798	Eh

Report data

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