fluindapyr_CONF67_octanol

Title:	fluindapyr_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422597
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_CONF67_octanol
F	4.918221	1.833044	-0.105390
F	-3.503887	0.178750	-2.797912
F	-4.283079	1.928095	-1.749976
O	-1.407614	1.494093	-1.085046
N	-0.328023	0.199539	0.437162
N	-4.215584	-1.153932	1.258878
N	-4.823684	-0.718102	0.165370
C	4.304201	-1.040165	0.567365
C	3.341668	-2.119089	1.123945
C	1.911019	-1.748529	0.694020
C	3.357689	0.119587	0.342569
C	2.026255	-0.266988	0.437371
C	5.404099	-0.735331	1.583880
C	4.940244	-1.472572	-0.757480
C	1.419815	-2.504464	-0.540399
C	0.989839	0.648410	0.263336
C	3.639724	1.433505	0.027030
C	1.307453	1.974665	-0.024940
C	2.633348	2.362127	-0.153263
C	-1.433604	0.632784	-0.225614
C	-2.684573	-0.025561	0.180772
C	-3.921584	-0.028542	-0.500109
C	-2.937716	-0.766430	1.318836
C	-4.333991	0.570599	-1.795786
C	-4.939916	-1.910379	2.255743
H	3.395179	-2.112135	2.215155
H	3.625341	-3.122942	0.800653
H	1.217283	-1.958648	1.515565
H	6.140739	-0.028896	1.201398
H	4.992348	-0.326210	2.508194
H	5.939124	-1.652538	1.840028
H	4.192041	-1.727587	-1.508944
H	5.568421	-0.683689	-1.174433
H	5.571618	-2.351178	-0.608645
H	2.079119	-2.352229	-1.395400
H	0.419735	-2.187652	-0.840476
H	1.375461	-3.576218	-0.340443
H	0.535190	2.719497	-0.140179
H	2.878055	3.391344	-0.382212
H	-0.431279	-0.605363	1.034176
H	-2.316515	-1.023345	2.162932
H	-5.352605	0.274083	-2.051878
H	-4.370535	-2.791144	2.542656
H	-5.128187	-1.300419	3.137394
H	-5.887346	-2.224046	1.829163

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	1.346002
F2	C24	1.358998
F3	C24	1.359223
O4	C20	1.217026
N5	C20	1.359883
N5	C16	1.403018
N5	H40	1.007450
N6	C23	1.336675
N6	N7	1.324950
N6	C25	1.445894
N7	C22	1.316108
C8	C11	1.513751
C8	C13	1.528399
C8	C9	1.549299
C8	C14	1.531908
C9	H26	1.092543
C9	C10	1.539125
C9	H27	1.092112
C10	C15	1.528564
C10	C12	1.508016
C10	H28	1.095608
C11	C12	1.389656
C11	C17	1.380395
C12	C16	1.393700
C13	H29	1.089946
C13	H30	1.091456
C13	H31	1.092306
C14	H32	1.090660
C14	H34	1.092123
C14	H33	1.091234
C15	H37	1.091149
C15	H35	1.090360
C15	H36	1.091135
C16	C18	1.393892
C17	C19	1.381172
C18	C19	1.387296
C18	H38	1.079094
C19	H39	1.082399
C20	C21	1.470881
C21	C22	1.412021
C21	C23	1.381361
C22	C24	1.485876
C23	H41	1.079071
C24	H42	1.091366
C25	H43	1.087318
C25	H44	1.088488
C25	H45	1.085348

Solvation input


CPCM Dielectric	-0.03808968Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14452449	Eh
Nuclear Repulsion	2246.49579837	Eh
Electronic Energy	-3483.64032286	Eh
One Electron Energy	-6157.29055347	Eh
Two Electron Energy	2673.65023061	Eh
Potential Energy	-2469.30235758	Eh
Kinetic Energy	1232.15783309	Eh
Virial Ratio	2.00404712
Dispersion correction	-0.022587626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66059	-26.11192	-0.45133
y	-25.49310	22.30341	-3.18970
z	16.32589	-12.89043	3.43546
μ [Debye]			11.97084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14452449	Eh
Final Single Point Energy	-1237.16711212
CPCM Dielectric	-0.03808968	Eh
Nuclear Repulsion	2246.49579837	Eh
Dispersion correction	-0.022587626	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License