flupoxam_CONF121_gas

Title:	flupoxam_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371984
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_CONF121_gas
Cl	2.181577	-3.225581	-1.979015
F	4.501721	-0.862525	4.109831
F	4.762570	-1.470038	2.032138
F	5.527528	1.111493	2.676640
F	3.481855	1.573356	3.179530
F	3.998881	0.967599	1.172158
O	1.864939	-0.813302	1.694609
O	-4.596686	0.502306	2.970546
N	-2.418185	0.136396	-0.494843
N	-2.893786	0.047332	0.748034
N	-4.136837	1.455423	-0.460964
N	-5.766613	1.973510	1.695047
C	-1.315435	-0.665779	-0.870775
C	0.864313	-1.534917	-0.331551
C	-0.229658	-0.743858	-0.012002
C	2.052241	-1.651363	0.584299
C	-3.170424	1.002118	-1.221443
C	-1.340983	-1.381631	-2.056290
C	0.837129	-2.229666	-1.538003
C	2.556493	-1.135451	2.855356
C	-2.952616	1.402230	-2.612496
C	-0.248654	-2.160169	-2.393883
C	4.018258	-0.695797	2.858335
C	-3.925377	0.850820	0.727124
C	-1.679354	1.612407	-3.137921
C	-4.069485	1.629690	-3.413614
C	4.262948	0.771070	2.458544
C	-1.530198	2.022005	-4.452739
C	-3.915016	2.038647	-4.727266
C	-2.645054	2.231114	-5.251232
C	-4.783790	1.077195	1.925219
H	-0.247174	-0.192108	0.916442
H	2.162778	-2.699099	0.896705
H	2.962691	-1.393196	0.032607
H	-2.200500	-1.344489	-2.710942
H	2.046320	-0.634398	3.679917
H	2.541374	-2.214337	3.066915
H	-0.248203	-2.726359	-3.314402
H	-0.801219	1.474259	-2.521389
H	-5.057408	1.483870	-2.998087
H	-0.538364	2.186775	-4.851388
H	-4.788307	2.208505	-5.342489
H	-2.524213	2.549918	-6.277882
H	-5.852446	2.427321	0.803048
H	-6.400832	2.211779	2.435661

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	1.730283
F2	C23	1.351953
F3	C23	1.355010
F4	C27	1.327636
F5	C27	1.331762
F6	C27	1.327834
O7	C16	1.403644
O7	C20	1.389014
O8	C31	1.207565
N9	N10	1.333744
N9	C17	1.357677
N9	C13	1.414520
N10	C24	1.307750
N11	C24	1.349746
N11	C17	1.310636
N12	H44	1.004477
N12	H45	1.003750
N12	C31	1.349926
C13	C18	1.385115
C13	C15	1.386542
C14	C19	1.392459
C14	C16	1.504498
C14	C15	1.387321
C15	H32	1.080159
C16	H34	1.095415
C16	H33	1.098893
C17	C21	1.463748
C18	H35	1.081073
C18	C22	1.383211
C19	C22	1.384300
C20	H37	1.099537
C20	C23	1.526454
C20	H36	1.091435
C21	C26	1.393171
C21	C25	1.393356
C22	H38	1.080707
C23	C27	1.539937
C24	C31	1.491157
C25	H39	1.081812
C25	C28	1.385195
C26	H40	1.081627
C26	C29	1.384481
C28	C30	1.387163
C28	H41	1.081575
C29	C30	1.387223
C29	H42	1.081660
C30	H43	1.081780

Total SCF energy

	Value	Units
Total Energy	-2061.54330361	Eh
Nuclear Repulsion	3226.17040423	Eh
Electronic Energy	-5287.71370784	Eh
One Electron Energy	-9249.76313830	Eh
Two Electron Energy	3962.04943046	Eh
Potential Energy	-4116.45730144	Eh
Kinetic Energy	2054.91399784	Eh
Virial Ratio	2.00322607
Dispersion correction	-0.022364260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.74118	41.39247	-0.34871
y	6.42594	-6.21705	0.20889
z	-24.83629	22.78932	-2.04697
μ [Debye]			5.30459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54330361	Eh
Final Single Point Energy	-2061.56566787
Nuclear Repulsion	3226.17040423	Eh
Dispersion correction	-0.022364260	Eh

Report data

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