fluindapyr_CONF6_gas

Title:	fluindapyr_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422617
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_CONF6_gas
F	4.811015	-1.888509	-0.316697
F	-1.971463	1.587722	-1.873461
F	-1.833679	2.342317	0.164617
O	-1.637596	-2.547436	0.107616
N	-0.539339	-0.553436	0.069881
N	-5.126054	-0.428621	0.275859
N	-4.723916	0.759832	-0.143808
C	4.000270	0.981603	0.046807
C	2.944932	2.111986	-0.036734
C	1.578800	1.515203	0.343870
C	3.130228	-0.251801	-0.053137
C	1.780283	0.044005	0.073259
C	4.999076	1.105869	-1.104695
C	4.757171	1.000265	1.379171
C	1.184935	1.783386	1.798612
C	0.803126	-0.951329	-0.009142
C	3.509173	-1.568738	-0.221319
C	1.215437	-2.270991	-0.194418
C	2.566089	-2.571916	-0.293238
C	-1.651537	-1.333411	0.076722
C	-2.954466	-0.625286	0.069769
C	-3.416980	0.667869	-0.273853
C	-4.110786	-1.291156	0.412422
C	-2.712272	1.873062	-0.775602
C	-6.524707	-0.657595	0.538423
H	2.897371	2.477074	-1.065188
H	3.212277	2.966698	0.588644
H	0.806111	1.941354	-0.304386
H	4.501481	1.009342	-2.070533
H	5.481389	2.085102	-1.074835
H	5.783157	0.352440	-1.052229
H	5.336388	1.920826	1.476606
H	4.081671	0.938963	2.232183
H	5.451906	0.162923	1.447535
H	1.058975	2.852837	1.971181
H	1.946384	1.418441	2.487503
H	0.247760	1.296218	2.070380
H	0.495208	-3.068437	-0.258271
H	2.880881	-3.597674	-0.431742
H	-0.679628	0.439224	0.138583
H	-4.247415	-2.310652	0.732832
H	-3.416736	2.673087	-1.010565
H	-6.676652	-1.709265	0.764433
H	-6.856746	-0.059819	1.385128
H	-7.114051	-0.393416	-0.336446

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	1.343928
F2	C24	1.354810
F3	C24	1.369722
O4	C20	1.214498
N5	C16	1.402418
N5	C20	1.358452
N5	H40	1.004876
N6	C23	1.339173
N6	C25	1.441388
N6	N7	1.322972
N7	C22	1.316606
C8	C14	1.532462
C8	C11	1.512695
C8	C9	1.548704
C8	C13	1.529383
C9	C10	1.538612
C9	H26	1.092368
C9	H27	1.092293
C10	C15	1.530793
C10	C12	1.509387
C10	H28	1.094938
C11	C12	1.387742
C11	C17	1.380655
C12	C16	1.397253
C13	H29	1.090762
C13	H30	1.091977
C13	H31	1.088665
C14	H32	1.091979
C14	H33	1.089811
C14	H34	1.090171
C15	H35	1.090583
C15	H36	1.089752
C15	H37	1.090636
C16	C18	1.394932
C17	C19	1.378748
C18	C19	1.387293
C18	H38	1.076442
C19	H39	1.081877
C20	C21	1.482941
C21	C23	1.377632
C21	C22	1.415714
C22	C24	1.483528
C23	H41	1.077359
C24	H42	1.091566
C25	H45	1.087434
C25	H43	1.086360
C25	H44	1.088345

Total SCF energy

	Value	Units
Total Energy	-1237.12633412	Eh
Nuclear Repulsion	2291.62633604	Eh
Electronic Energy	-3528.75267015	Eh
One Electron Energy	-6246.80514401	Eh
Two Electron Energy	2718.05247386	Eh
Potential Energy	-2469.29758881	Eh
Kinetic Energy	1232.17125469	Eh
Virial Ratio	2.00402142
Dispersion correction	-0.023668831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41932	-15.31597	-1.89665
y	8.70883	-8.00280	0.70603
z	9.31520	-8.82400	0.49119
μ [Debye]			5.29343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.12633412	Eh
Final Single Point Energy	-1237.15000295
Nuclear Repulsion	2291.62633604	Eh
Dispersion correction	-0.023668831	Eh

Report data

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