fluindapyr_CONF11_gas

Title:	fluindapyr_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422622
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF11_gas
F	4.774358	1.699688	0.481942
F	-2.612098	1.609115	-2.102622
F	-2.842033	2.671731	-0.216129
O	-0.865218	-0.933001	1.619208
N	-0.535981	0.359154	-0.214595
N	-4.825476	-1.080244	0.463816
N	-4.892043	0.030434	-0.252233
C	4.058778	-1.193938	0.159893
C	3.033802	-2.354452	0.207523
C	1.662928	-1.802955	-0.225285
C	3.149646	0.014814	0.202501
C	1.813693	-0.324797	0.015589
C	5.011953	-1.274266	1.352789
C	4.867281	-1.204539	-1.142311
C	1.306512	-2.106038	-1.680890
C	0.830663	0.657526	-0.001218
C	3.487512	1.347281	0.336533
C	1.199811	1.988094	0.157542
C	2.529560	2.342530	0.316088
C	-1.306661	-0.336706	0.659650
C	-2.758985	-0.367068	0.366049
C	-3.656264	0.479092	-0.326033
C	-3.575942	-1.356297	0.863337
C	-3.445181	1.769306	-1.028219
C	-6.018780	-1.854851	0.694768
H	2.958420	-2.718962	1.234407
H	3.354419	-3.201221	-0.403878
H	0.879724	-2.213398	0.412969
H	5.773096	-0.496051	1.325483
H	4.471017	-1.185897	2.295718
H	5.526800	-2.237265	1.353439
H	5.477713	-2.107844	-1.204566
H	4.221194	-1.177497	-2.020104
H	5.538656	-0.347157	-1.198233
H	1.232031	-3.182777	-1.840255
H	2.057093	-1.718760	-2.370956
H	0.347233	-1.665868	-1.953466
H	0.434009	2.753507	0.161977
H	2.818895	3.377947	0.434534
H	-0.978905	0.810630	-0.996627
H	-3.330050	-2.214131	1.467305
H	-4.388588	2.181683	-1.390015
H	-5.825612	-2.583459	1.476546
H	-6.823184	-1.197690	1.012702
H	-6.321721	-2.376176	-0.211265

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	C17	1.342128
F2	C24	1.368952
F3	C24	1.355599
O4	C20	1.212927
N5	C20	1.357377
N5	C16	1.415016
N5	H40	1.005776
N6	C25	1.441294
N6	C23	1.340581
N6	N7	1.323164
N7	C22	1.316773
C8	C11	1.513082
C8	C9	1.549076
C8	C13	1.529051
C8	C14	1.532816
C9	H27	1.092531
C9	C10	1.539730
C9	H26	1.092264
C10	C15	1.528947
C10	C12	1.505225
C10	H28	1.090523
C11	C17	1.381154
C11	C12	1.391058
C12	C16	1.389816
C13	H31	1.091987
C13	H29	1.088900
C13	H30	1.090658
C14	H32	1.091999
C14	H34	1.090402
C14	H33	1.090266
C15	H36	1.090664
C15	H35	1.091014
C15	H37	1.090075
C16	C18	1.389923
C17	C19	1.381525
C18	C19	1.385278
C18	H38	1.082742
C19	H39	1.081588
C20	C21	1.482015
C21	C23	1.375968
C21	C22	1.414240
C22	C24	1.484006
C23	H41	1.077553
C24	H42	1.091315
C25	H44	1.086282
C25	H43	1.085984
C25	H45	1.088324

Total SCF energy

	Value	Units
Total Energy	-1237.12422999	Eh
Nuclear Repulsion	2282.20244152	Eh
Electronic Energy	-3519.32667150	Eh
One Electron Energy	-6228.26039589	Eh
Two Electron Energy	2708.93372439	Eh
Potential Energy	-2469.31449057	Eh
Kinetic Energy	1232.19026059	Eh
Virial Ratio	2.00400423
Dispersion correction	-0.023629850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.19733	-18.92476	-1.72743
y	-25.74616	24.76169	-0.98447
z	-0.52483	0.14288	-0.38195
μ [Debye]			5.14617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.12422999	Eh
Final Single Point Energy	-1237.14785984
Nuclear Repulsion	2282.20244152	Eh
Dispersion correction	-0.023629850	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License