ipflufenoquin_CONF20_gas

Title:	ipflufenoquin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278127
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF20_gas
C	4.692588	-0.494206	-0.937125
C	3.918394	-1.525781	-1.481702
C	2.583555	-1.603603	-1.190790
C	1.982199	-0.654945	-0.339476
C	4.136359	0.442394	-0.111989
C	2.765140	0.383267	0.212913
C	0.125144	0.276463	0.838821
N	2.256309	1.323882	1.033028
C	0.611442	-0.677449	-0.002362
F	5.992058	-0.428072	-1.233301
H	4.394545	-2.248503	-2.130555
H	1.982522	-2.398132	-1.613149
F	4.878893	1.418401	0.389451
C	0.994309	1.288016	1.345341
O	-1.157509	0.371086	1.259519
H	-0.027917	-1.442974	-0.423104
C	0.456601	2.352610	2.248248
H	0.010896	1.930518	3.150031
H	-0.323124	2.933034	1.751774
H	1.262954	3.022180	2.535090
C	-3.054844	-0.168583	-0.102316
C	-4.058088	-1.113025	-0.305163
F	-5.083199	-0.843815	-1.124090
C	-4.086877	-2.355219	0.301145
H	-4.897401	-3.034168	0.074460
C	-3.087276	-2.691732	1.192507
H	-3.095056	-3.657227	1.678942
C	-2.092655	-1.774730	1.477885
H	-1.321951	-1.999515	2.203352
C	-2.092455	-0.537765	0.850934
C	-2.987857	1.198944	-0.789020
C	-3.799375	1.322753	-2.082942
C	-3.459493	2.274977	0.195793
H	-3.534774	2.274186	-2.552289
H	-4.873542	1.345828	-1.923886
H	-3.560924	0.532530	-2.793451
H	-3.418780	3.263215	-0.271002
H	-2.847335	2.300004	1.095411
H	-4.493893	2.101705	0.492653
O	-1.622282	1.363632	-1.125491
H	-1.509160	2.233852	-1.517720

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.400031
C1	C5	1.366550
C1	F10	1.334435
C2	C3	1.368386
C2	H11	1.081692
C3	C4	1.409367
C3	H12	1.082083
C4	C6	1.412804
C4	C9	1.411782
C5	C6	1.410425
C5	F13	1.324911
C6	N8	1.347685
C7	C14	1.426622
C7	C9	1.361625
C7	O15	1.353196
N8	C14	1.300565
C9	H16	1.082512
C14	C17	1.495905
O15	C30	1.366410
C17	H19	1.091490
C17	H18	1.090884
C17	H20	1.086650
C21	C31	1.531724
C21	C30	1.403985
C21	C22	1.392701
C22	C24	1.382564
C22	F23	1.339391
C24	C26	1.380931
C24	H25	1.081345
C26	C28	1.382608
C26	H27	1.081138
C28	C30	1.386777
C28	H29	1.082042
C31	C33	1.533018
C31	C32	1.532359
C31	O40	1.416026
C32	H34	1.093401
C32	H36	1.089098
C32	H35	1.086124
C33	H37	1.093695
C33	H39	1.090015
C33	H38	1.088428
O40	H41	0.961209

Total SCF energy

	Value	Units
Total Energy	-1238.49550332	Eh
Nuclear Repulsion	2212.58999877	Eh
Electronic Energy	-3451.08550209	Eh
One Electron Energy	-6092.30173320	Eh
Two Electron Energy	2641.21623111	Eh
Potential Energy	-2472.08989552	Eh
Kinetic Energy	1233.59439220	Eh
Virial Ratio	2.00397303
Dispersion correction	-0.021385669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77793	27.82903	-1.94890
y	6.34435	-6.93975	-0.59540
z	1.78471	-1.97313	-0.18842
μ [Debye]			5.20183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49550332	Eh
Nuclear Repulsion	2212.58999877	Eh
Dispersion correction	-0.021385669	Eh

Report data

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