Metaflumizone_E_CONF89_gas

Title:	Metaflumizone_E_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346622
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_CONF89_gas
F	-4.166400	-4.745235	1.534508
F	-4.181867	-5.650252	-0.419372
F	-5.440679	-3.954215	-0.002164
F	7.533454	3.302087	-0.949561
F	7.555746	1.404968	-1.945421
F	9.259245	2.023854	-0.781608
O	7.480891	1.446819	0.279250
O	1.353957	2.820541	2.244571
N	-0.536196	0.210440	0.981279
N	-0.206197	1.340577	1.602693
N	1.993306	0.971011	1.038342
N	-7.452522	2.656563	-3.012777
C	-2.923950	0.384684	1.634811
C	-1.726078	-0.248882	0.970896
C	-1.948428	-1.479481	0.183108
C	-3.923283	0.873132	0.615374
C	-2.945322	-2.382868	0.530331
C	-3.139921	-3.547347	-0.201866
C	-1.157654	-1.759390	-0.932643
C	-3.515882	1.723841	-0.408953
C	-5.257458	0.491304	0.680823
C	-2.349737	-3.814621	-1.307210
C	-1.359184	-2.911235	-1.667547
C	-4.232068	-4.483236	0.223486
C	-4.419672	2.186753	-1.345570
C	-6.173217	0.946737	-0.251301
C	-5.756262	1.798503	-1.269660
C	3.367712	1.153385	0.884893
C	1.107488	1.788601	1.665350
C	4.071244	2.262468	1.354460
C	4.065142	0.149341	0.211958
C	6.106808	1.361909	0.448586
C	5.435347	2.358394	1.131069
C	5.425766	0.248505	-0.009199
C	-6.695587	2.270722	-2.236038
C	7.938908	2.037330	-0.833748
H	-3.399089	-0.336051	2.303304
H	-2.643431	1.213576	2.288670
H	-3.568362	-2.197052	1.394955
H	-0.393033	-1.054997	-1.230465
H	-2.478549	2.027823	-0.483147
H	-5.591176	-0.173393	1.467886
H	-2.496044	-4.711308	-1.892418
H	-0.745367	-3.109130	-2.535695
H	-4.094839	2.847390	-2.137649
H	-7.208821	0.641230	-0.193391
H	-0.871866	1.913001	2.104643
H	1.598884	0.134688	0.634117
H	3.566354	3.048975	1.889956
H	3.538807	-0.727039	-0.147812
H	5.975871	3.216269	1.507746
H	5.951434	-0.544404	-0.523332

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	1.338557
F2	C24	1.333309
F3	C24	1.338477
F4	C36	1.333198
F5	C36	1.335107
F6	C36	1.321435
O7	C32	1.387079
O7	C36	1.340615
O8	C29	1.208778
N9	N10	1.331264
N9	C14	1.275501
N10	H47	1.011305
N10	C29	1.389395
N11	H48	1.009159
N11	C28	1.394919
N11	C29	1.358774
N12	C35	1.151150
C13	H38	1.092376
C13	C16	1.508807
C13	H37	1.091833
C13	C14	1.509002
C14	C15	1.477979
C15	C17	1.389413
C15	C19	1.395913
C16	C20	1.392454
C16	C21	1.389280
C17	H39	1.081795
C17	C18	1.389242
C18	C24	1.499866
C18	C22	1.384779
C19	C23	1.381103
C19	H40	1.081440
C20	C25	1.381440
C20	H41	1.083499
C21	C26	1.383795
C21	H42	1.082893
C22	C23	1.388216
C22	H43	1.080704
C23	H44	1.081487
C25	H45	1.081363
C25	C27	1.393906
C26	H46	1.081279
C26	C27	1.391550
C27	C35	1.428009
C28	C31	1.395476
C28	C30	1.394817
C30	H49	1.077155
C30	C33	1.385598
C31	H50	1.083746
C31	C34	1.382043
C32	C33	1.381892
C32	C34	1.383132
C33	H51	1.081666
C34	H52	1.081371

Total SCF energy

	Value	Units
Total Energy	-1892.93589377	Eh
Nuclear Repulsion	3555.07621414	Eh
Electronic Energy	-5448.01210791	Eh
One Electron Energy	-9663.35239527	Eh
Two Electron Energy	4215.34028735	Eh
Potential Energy	-3778.76909162	Eh
Kinetic Energy	1885.83319785	Eh
Virial Ratio	2.00376634
Dispersion correction	-0.025109861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78610	21.57831	-0.20779
y	8.91979	-10.13613	-1.21634
z	6.48416	-5.68957	0.79459
μ [Debye]			3.73051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93589377	Eh
Final Single Point Energy	-1892.96100363
Nuclear Repulsion	3555.07621414	Eh
Dispersion correction	-0.025109861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License