Fenpropathrin_CONF54_gas

Title:	Fenpropathrin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF54_gas
O	0.177809	1.650460	1.022266
O	0.700739	2.464148	-0.990822
O	-2.653556	-2.372425	-0.566202
N	-2.241160	2.186178	3.207603
C	3.162953	0.491918	-0.702583
C	3.666713	1.815221	-0.215506
C	2.344263	1.279467	0.317002
C	2.664078	0.332740	-2.120871
C	3.782841	-0.793033	-0.198888
C	4.796686	1.871273	0.791185
C	3.713588	3.010187	-1.141254
C	1.033733	1.869666	-0.002485
C	-1.152889	2.098760	0.832442
C	-1.949768	1.187989	-0.073490
C	-1.747888	2.139567	2.171471
C	-1.890868	-0.186695	0.120742
C	-2.745415	1.727687	-1.069454
C	-2.636314	-1.020245	-0.700560
C	-3.501972	0.883741	-1.870246
C	-3.448065	-0.486323	-1.696251
C	-1.607832	-3.001214	0.053979
C	-1.865399	-3.733911	1.200918
C	-0.327483	-2.945728	-0.481455
C	-0.829890	-4.424177	1.814986
C	0.699072	-3.634060	0.144756
C	0.453405	-4.373980	1.293351
H	2.387347	0.884069	1.325958
H	3.503301	0.106505	-2.781280
H	1.967489	-0.506010	-2.179602
H	2.151021	1.202050	-2.518340
H	3.069738	-1.613608	-0.294067
H	4.664828	-1.051232	-0.788196
H	4.083679	-0.752338	0.845707
H	4.790102	2.832615	1.307324
H	4.738380	1.098511	1.555191
H	5.762423	1.772422	0.291765
H	2.923250	3.036973	-1.882860
H	3.648594	3.934969	-0.565663
H	4.670288	3.020639	-1.667029
H	-1.166764	3.116036	0.426678
H	-1.274771	-0.599317	0.910041
H	-2.773156	2.797791	-1.227420
H	-4.127300	1.297762	-2.649700
H	-4.027422	-1.150777	-2.323550
H	-2.869706	-3.763791	1.602413
H	-0.140334	-2.373967	-1.381840
H	-1.029932	-4.999015	2.709321
H	1.696485	-3.599593	-0.273807
H	1.258381	-4.911803	1.775696

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.416956
O1	C12	1.353060
O2	C12	1.200460
O3	C21	1.368773
O3	C18	1.358948
N4	C15	1.148503
C5	C8	1.511871
C5	C9	1.512967
C5	C6	1.497381
C5	C7	1.526447
C6	C7	1.522981
C6	C10	1.514400
C6	C11	1.512333
C7	C12	1.472378
C7	H27	1.084522
C8	H30	1.084854
C8	H29	1.091873
C8	H28	1.091612
C9	H33	1.087814
C9	H32	1.091720
C9	H31	1.091292
C10	H34	1.091156
C10	H36	1.091714
C10	H35	1.088240
C11	H38	1.091215
C11	H39	1.091707
C11	H37	1.084127
C13	H40	1.095302
C13	C15	1.465840
C13	C14	1.511699
C14	C16	1.389587
C14	C17	1.384295
C16	H41	1.082971
C16	C18	1.387455
C17	H42	1.082056
C17	C19	1.387765
C18	C20	1.391191
C19	C20	1.382120
C19	H43	1.081664
C20	H44	1.081969
C21	C23	1.388907
C21	C22	1.385155
C22	H45	1.082000
C22	C24	1.387741
C23	C25	1.385553
C23	H46	1.082880
C24	H47	1.081800
C24	C26	1.386171
C25	H48	1.082227
C25	C26	1.388202
C26	H49	1.081618

Total SCF energy

	Value	Units
Total Energy	-1132.67442622	Eh
Nuclear Repulsion	2302.17849970	Eh
Electronic Energy	-3434.85292592	Eh
One Electron Energy	-6112.76656552	Eh
Two Electron Energy	2677.91363960	Eh
Potential Energy	-2260.39895427	Eh
Kinetic Energy	1127.72452805	Eh
Virial Ratio	2.00438928
Dispersion correction	-0.025763397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.41350	-30.12425	1.28925
y	0.60321	-1.22231	-0.61909
z	-7.91897	7.01188	-0.90709
μ [Debye]			4.30476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67442622	Eh
Final Single Point Energy	-1132.70018962
Nuclear Repulsion	2302.1784997	Eh
Dispersion correction	-0.025763397	Eh

Report data

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