flupoxam_CONF259_gas

Title:	flupoxam_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371957
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_CONF259_gas
Cl	1.382349	-4.201806	0.318484
F	3.181213	1.857316	0.757049
F	4.564440	0.383849	1.567970
F	5.511122	1.610884	-0.631985
F	3.768100	1.046153	-1.769515
F	5.095695	-0.471254	-1.008948
O	1.951741	-0.380501	1.722300
O	-7.068360	-0.547961	0.069457
N	-2.971723	-0.239188	-0.002816
N	-4.234821	-0.665586	0.032115
N	-4.165378	1.566964	-0.059039
N	-6.913668	1.716706	-0.025856
C	-1.921688	-1.177765	0.095991
C	0.169484	-1.883584	1.074520
C	-0.866154	-0.960697	0.961581
C	1.287175	-1.576179	2.040523
C	-2.936104	1.116133	-0.073340
C	-1.981623	-2.338085	-0.663556
C	0.114109	-3.024000	0.280629
C	2.629007	-0.426993	0.504387
C	-1.731376	1.939162	-0.187508
C	-0.959531	-3.260240	-0.568612
C	3.712905	0.634462	0.553648
C	-4.920353	0.447602	0.000870
C	-1.654234	3.124468	0.538035
C	-0.685063	1.585753	-1.037783
C	4.545600	0.710860	-0.737465
C	-0.532000	3.930707	0.436292
C	0.431472	2.397388	-1.139772
C	0.514715	3.566261	-0.396635
C	-6.411992	0.464617	0.017990
H	-0.837919	-0.066247	1.571319
H	0.872865	-1.429555	3.039298
H	1.991392	-2.411711	2.101407
H	-2.825908	-2.518748	-1.314019
H	3.101509	-1.403802	0.335711
H	1.960642	-0.235854	-0.344195
H	-0.990163	-4.164609	-1.159511
H	-2.475204	3.407647	1.183159
H	-0.747820	0.685337	-1.635152
H	-0.474817	4.845428	1.010762
H	1.236216	2.122049	-1.807168
H	1.392215	4.193843	-0.472921
H	-6.306354	2.513484	-0.101408
H	-7.908809	1.847235	-0.042082

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	1.731211
F2	C23	1.348866
F3	C23	1.347875
F4	C27	1.324161
F5	C27	1.334936
F6	C27	1.331804
O7	C20	1.394332
O7	C16	1.404478
O8	C31	1.207800
N9	C13	1.411830
N9	N10	1.333586
N9	C17	1.357622
N10	C24	1.307715
N11	C17	1.309415
N11	C24	1.351498
N12	C31	1.349566
N12	H45	1.003796
N12	H44	1.004686
C13	C15	1.382214
C13	C18	1.388109
C14	C16	1.508938
C14	C19	1.390639
C14	C15	1.391769
C15	H32	1.082875
C16	H34	1.094414
C16	H33	1.091193
C17	C21	1.463482
C18	C22	1.379875
C18	H35	1.080999
C19	C22	1.389145
C20	H37	1.096967
C20	H36	1.098119
C20	C23	1.517876
C21	C26	1.393785
C21	C25	1.391874
C22	H38	1.080733
C23	C27	1.538243
C24	C31	1.491834
C25	C28	1.385562
C25	H39	1.081835
C26	H40	1.082376
C26	C29	1.384126
C28	H41	1.081665
C28	C30	1.386434
C29	H42	1.081130
C29	C30	1.387604
C30	H43	1.081520

Total SCF energy

	Value	Units
Total Energy	-2061.54047373	Eh
Nuclear Repulsion	3358.51302249	Eh
Electronic Energy	-5420.05349623	Eh
One Electron Energy	-9513.74017209	Eh
Two Electron Energy	4093.68667587	Eh
Potential Energy	-4116.49044739	Eh
Kinetic Energy	2054.94997366	Eh
Virial Ratio	2.00320713
Dispersion correction	-0.025758630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.55712	34.53217	0.97504
y	8.08435	-7.38667	0.69768
z	2.17614	-2.44092	-0.26478
μ [Debye]			3.12090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54047373	Eh
Final Single Point Energy	-2061.56623236
Nuclear Repulsion	3358.51302249	Eh
Dispersion correction	-0.025758630	Eh

Report data

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