flupoxam_CONF358_gas

Title:	flupoxam_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371944
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF358_gas
Cl	1.619360	-4.141591	-1.879457
F	5.174034	0.300154	2.981811
F	3.829862	1.503839	1.752929
F	3.163940	1.229098	4.431934
F	2.929207	-0.894590	4.129192
F	1.678494	0.501962	3.060624
O	2.634035	-0.815402	0.807221
O	-3.192349	2.040483	3.038610
N	-1.974817	0.310769	-0.493718
N	-2.139686	0.660470	0.782488
N	-3.473432	1.874138	-0.538104
N	-4.488642	3.243105	1.612864
C	-1.115721	-0.762609	-0.824921
C	1.019043	-1.843841	-0.587882
C	0.155949	-0.802844	-0.274253
C	2.405118	-1.919891	-0.015110
C	-2.777336	1.060462	-1.291711
C	-1.558148	-1.761925	-1.676058
C	0.570547	-2.830121	-1.461729
C	3.883480	-0.826781	1.416909
C	-2.847776	0.999898	-2.752331
C	-0.702998	-2.798170	-2.002001
C	3.953379	0.328115	2.398313
C	-3.048960	1.598646	0.714581
C	-1.708346	0.849145	-3.540374
C	-4.090556	1.140445	-3.365111
C	2.900255	0.295796	3.525968
C	-1.817841	0.817484	-4.920443
C	-4.195307	1.104797	-4.745543
C	-3.060396	0.938334	-5.525763
C	-3.569072	2.303699	1.922085
H	0.465505	-0.024867	0.409059
H	2.516159	-2.858176	0.548357
H	3.139089	-1.960438	-0.833500
H	-2.559878	-1.741645	-2.081676
H	4.073778	-1.765040	1.954246
H	4.699898	-0.697646	0.690888
H	-1.029678	-3.586571	-2.664925
H	-0.731379	0.772120	-3.081759
H	-4.971440	1.275955	-2.752009
H	-0.927816	0.705416	-5.524818
H	-5.165354	1.207807	-5.212996
H	-3.142935	0.910095	-6.604108
H	-4.739733	3.424560	0.657301
H	-4.899962	3.789300	2.347696

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.730451
F2	C23	1.353237
F3	C23	1.346887
F4	C27	1.327161
F5	C27	1.334817
F6	C27	1.323537
O7	C16	1.395897
O7	C20	1.390310
O8	C31	1.207407
N9	C13	1.414172
N9	C17	1.357523
N9	N10	1.333482
N10	C24	1.308268
N11	C24	1.351034
N11	C17	1.309405
N12	C31	1.350448
N12	H45	1.003739
N12	H44	1.004526
C13	C18	1.385211
C13	C15	1.386362
C14	C15	1.388153
C14	C16	1.501684
C14	C19	1.391943
C15	H32	1.080735
C16	H33	1.100093
C16	H34	1.100054
C17	C21	1.463571
C18	H35	1.080926
C18	C22	1.382506
C19	C22	1.383774
C20	H36	1.097850
C20	C23	1.517176
C20	H37	1.100146
C21	C25	1.393571
C21	C26	1.392751
C22	H38	1.080631
C23	C27	1.543282
C24	C31	1.491872
C25	C28	1.384768
C25	H39	1.082001
C26	C29	1.384860
C26	H40	1.081764
C28	C30	1.387429
C28	H41	1.081653
C29	H42	1.081718
C29	C30	1.387255
C30	H43	1.081868

Total SCF energy

	Value	Units
Total Energy	-2061.54252182	Eh
Nuclear Repulsion	3260.39246611	Eh
Electronic Energy	-5321.93498792	Eh
One Electron Energy	-9318.54572316	Eh
Two Electron Energy	3996.61073524	Eh
Potential Energy	-4116.46892017	Eh
Kinetic Energy	2054.92639835	Eh
Virial Ratio	2.00321964
Dispersion correction	-0.022167993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.20093	30.10903	-0.09190
y	2.92548	-3.66189	-0.73641
z	-33.75515	30.95849	-2.79666
μ [Debye]			7.35457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54252182	Eh
Final Single Point Energy	-2061.56468981
Nuclear Repulsion	3260.39246611	Eh
Dispersion correction	-0.022167993	Eh

Report data

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