flupoxam_CONF357_gas

Title:	flupoxam_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371945
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_CONF357_gas
Cl	1.444503	-4.349808	-1.759681
F	5.277170	0.398635	2.598526
F	4.009638	1.338877	1.087594
F	3.002859	-0.105279	4.103673
F	1.830594	1.006586	2.674991
F	3.455229	1.967527	3.703534
O	2.550820	-0.985287	0.850117
O	-3.165391	1.914431	3.160115
N	-2.021517	0.212319	-0.405208
N	-2.172807	0.544240	0.877468
N	-3.458514	1.833027	-0.418756
N	-4.399059	3.213509	1.763924
C	-1.192626	-0.880492	-0.749269
C	0.904563	-2.028428	-0.485675
C	0.069857	-0.961697	-0.183726
C	2.277172	-2.140427	0.114817
C	-2.794108	1.007106	-1.188197
C	-1.652076	-1.858662	-1.615550
C	0.436595	-2.999625	-1.365539
C	3.803367	-0.978223	1.451114
C	-2.862422	0.981962	-2.649737
C	-0.824793	-2.921203	-1.930444
C	4.039957	0.396561	2.050376
C	-3.044981	1.517699	0.827795
C	-4.095391	1.191127	-3.262624
C	-1.726782	0.805326	-3.437677
C	3.053026	0.828179	3.153314
C	-4.194899	1.199364	-4.643839
C	-1.830956	0.817473	-4.818542
C	-3.064204	1.008222	-5.424628
C	-3.529210	2.221487	2.050542
H	0.393653	-0.194390	0.504470
H	2.328429	-3.038524	0.748266
H	3.020112	-2.280490	-0.683892
H	-2.645152	-1.803864	-2.039008
H	3.894415	-1.741067	2.235659
H	4.611009	-1.160151	0.726286
H	-1.164781	-3.695315	-2.603568
H	-4.972551	1.347230	-2.649096
H	-0.755799	0.675751	-2.978237
H	-5.157460	1.357471	-5.111439
H	-0.943316	0.686116	-5.422540
H	-3.142612	1.015913	-6.503627
H	-4.640163	3.429589	0.813074
H	-4.778185	3.766597	2.510843

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	1.730382
F2	C23	1.353207
F3	C23	1.347527
F4	C27	1.333058
F5	C27	1.324750
F6	C27	1.327638
O7	C16	1.396387
O7	C20	1.389288
O8	C31	1.207394
N9	C13	1.414098
N9	C17	1.357076
N9	N10	1.333536
N10	C24	1.307967
N11	C24	1.350678
N11	C17	1.309817
N12	C31	1.350146
N12	H45	1.003758
N12	H44	1.004459
C13	C18	1.385046
C13	C15	1.385748
C14	C15	1.387740
C14	C16	1.502395
C14	C19	1.391538
C15	H32	1.080378
C16	H33	1.100210
C16	H34	1.099779
C17	C21	1.463352
C18	H35	1.080981
C18	C22	1.382949
C19	C22	1.384329
C20	H37	1.100345
C20	H36	1.098058
C20	C23	1.518262
C21	C25	1.392693
C21	C26	1.393459
C22	H38	1.080711
C23	C27	1.541687
C24	C31	1.491612
C25	C28	1.384819
C25	H39	1.081755
C26	C29	1.384842
C26	H40	1.081981
C28	H41	1.081745
C28	C30	1.387313
C29	C30	1.387309
C29	H42	1.081653
C30	H43	1.081871

Total SCF energy

	Value	Units
Total Energy	-2061.54284569	Eh
Nuclear Repulsion	3264.42773779	Eh
Electronic Energy	-5325.97058348	Eh
One Electron Energy	-9326.61398953	Eh
Two Electron Energy	4000.64340605	Eh
Potential Energy	-4116.47317723	Eh
Kinetic Energy	2054.93033154	Eh
Virial Ratio	2.00321788
Dispersion correction	-0.022120433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.34910	31.19250	-0.15660
y	0.17225	-0.97225	-0.79999
z	-30.04501	27.46773	-2.57728
μ [Debye]			6.87081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54284569	Eh
Final Single Point Energy	-2061.56496612
Nuclear Repulsion	3264.42773779	Eh
Dispersion correction	-0.022120433	Eh

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