Metaflumizone_E_CONF6_gas

Title:	Metaflumizone_E_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346636
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_CONF6_gas
F	-1.278737	-5.725676	2.169244
F	0.149578	-4.304392	1.406724
F	-0.586526	-5.882692	0.143196
F	7.052025	2.628050	-1.097611
F	7.284344	0.500006	-1.164755
F	8.531624	1.672497	0.143538
O	6.465683	1.428482	0.683993
O	0.311122	2.738349	-1.135724
N	-1.410928	-0.225295	-0.663243
N	-1.112972	1.004704	-1.076807
N	1.044050	0.720162	-0.318645
N	-6.688651	5.198013	1.699992
C	-3.624447	0.030893	-1.658077
C	-2.569164	-0.718435	-0.885872
C	-2.847227	-2.065770	-0.352018
C	-4.275796	1.165396	-0.899795
C	-1.807959	-2.883191	0.099754
C	-2.068688	-4.130213	0.636873
C	-4.152426	-2.540093	-0.242401
C	-4.405987	1.134771	0.485757
C	-4.777358	2.262973	-1.595597
C	-3.376887	-4.596896	0.728029
C	-4.411868	-3.794276	0.289122
C	-0.940928	-5.010306	1.092468
C	-5.025810	2.170893	1.161124
C	-5.400450	3.303223	-0.932106
C	-5.528177	3.260173	0.454274
C	2.398592	0.963247	-0.084224
C	0.133069	1.578860	-0.845999
C	2.967535	2.236152	-0.070300
C	3.210746	-0.142804	0.166754
C	5.117214	1.274786	0.397969
C	4.322941	2.383415	0.171317
C	4.564495	0.007179	0.403888
C	-6.168584	4.332967	1.145952
C	7.311058	1.553934	-0.348794
H	-3.170604	0.422461	-2.575522
H	-4.394807	-0.656458	-2.010116
H	-0.792598	-2.521962	0.024914
H	-4.990978	-1.930015	-0.550997
H	-4.013240	0.300186	1.052863
H	-4.678612	2.307823	-2.673500
H	-3.591578	-5.571468	1.144520
H	-5.433035	-4.141254	0.367298
H	-5.117348	2.139066	2.238099
H	-5.782895	4.151497	-1.482837
H	-1.823058	1.664246	-1.370501
H	0.714368	-0.217809	-0.149702
H	2.365180	3.111176	-0.247873
H	2.785464	-1.139587	0.166335
H	4.751526	3.375806	0.195610
H	5.182519	-0.858783	0.598161

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	1.336157
F2	C24	1.336516
F3	C24	1.337077
F4	C36	1.334747
F5	C36	1.333143
F6	C36	1.321450
O7	C32	1.387011
O7	C36	1.340539
O8	C29	1.208329
N9	N10	1.331432
N9	C14	1.278382
N10	C29	1.391239
N10	H47	1.012657
N11	C28	1.396004
N11	H48	1.008475
N11	C29	1.358437
N12	C35	1.151405
C13	H37	1.095903
C13	C14	1.507122
C13	H38	1.090797
C13	C16	1.512066
C14	C15	1.475680
C15	C17	1.397266
C15	C19	1.393034
C16	C21	1.392975
C16	C20	1.391992
C17	C18	1.382585
C17	H39	1.080299
C18	C22	1.391936
C18	C24	1.501324
C19	H40	1.081941
C19	C23	1.386651
C20	C25	1.383420
C20	H41	1.082770
C21	H42	1.083345
C21	C26	1.382239
C22	H43	1.081364
C22	C23	1.381312
C23	H44	1.081336
C25	C27	1.392315
C25	H45	1.081327
C26	C27	1.392917
C26	H46	1.081267
C27	C35	1.428085
C28	C30	1.394338
C28	C31	1.394967
C30	C33	1.384627
C30	H49	1.077047
C31	C34	1.382521
C31	H50	1.083716
C32	C33	1.382497
C32	C34	1.382881
C33	H51	1.081256
C34	H52	1.081474

Total SCF energy

	Value	Units
Total Energy	-1892.93719437	Eh
Nuclear Repulsion	3581.30216090	Eh
Electronic Energy	-5474.23935527	Eh
One Electron Energy	-9715.99269114	Eh
Two Electron Energy	4241.75333588	Eh
Potential Energy	-3778.76267314	Eh
Kinetic Energy	1885.82547877	Eh
Virial Ratio	2.00377114
Dispersion correction	-0.024891403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.63395	43.61764	-2.01630
y	11.34380	-13.29692	-1.95312
z	-6.52584	5.51624	-1.00960
μ [Debye]			7.58268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93719437	Eh
Final Single Point Energy	-1892.96208577
Nuclear Repulsion	3581.3021609	Eh
Dispersion correction	-0.024891403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License