Fenpropathrin_CONF269_gas

Title:	Fenpropathrin_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459358
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF269_gas
O	0.339257	2.226909	-0.615834
O	1.802798	0.547869	-0.462819
O	-1.853087	-2.809240	1.358400
N	-2.408916	2.670779	-2.394284
C	3.574726	2.611837	1.117725
C	3.933219	2.866767	-0.312552
C	2.462324	2.799490	0.092040
C	3.829741	1.261116	1.747943
C	3.708848	3.717160	2.143614
C	4.432135	4.229578	-0.742856
C	4.553978	1.775437	-1.155227
C	1.561468	1.717755	-0.337927
C	-0.643621	1.297441	-1.041233
C	-1.297207	0.585582	0.119162
C	-1.627644	2.080631	-1.793773
C	-1.260037	-0.797318	0.180895
C	-1.926240	1.318328	1.119642
C	-1.884635	-1.454024	1.235456
C	-2.522313	0.654507	2.177258
C	-2.514320	-0.731580	2.236211
C	-2.119134	-3.602079	0.279007
C	-3.028068	-3.244001	-0.709327
C	-1.475653	-4.830996	0.230732
C	-3.277319	-4.122522	-1.752739
C	-1.743442	-5.702413	-0.812789
C	-2.639303	-5.352200	-1.812413
H	1.964862	3.762114	0.136043
H	3.725968	0.420435	1.070956
H	4.840993	1.239675	2.158765
H	3.137477	1.096178	2.575168
H	3.057023	3.518390	2.995940
H	4.732985	3.769616	2.518261
H	3.446483	4.701684	1.761625
H	5.504208	4.321392	-0.558209
H	4.270349	4.367208	-1.813093
H	3.937572	5.055360	-0.235488
H	4.352369	1.956439	-2.212464
H	5.637713	1.789468	-1.024008
H	4.203339	0.774800	-0.927124
H	-0.210350	0.561210	-1.726022
H	-0.742155	-1.363562	-0.583347
H	-1.957019	2.399241	1.069977
H	-3.014831	1.217879	2.958261
H	-2.990837	-1.256444	3.053551
H	-3.544643	-2.293862	-0.668778
H	-0.774312	-5.096667	1.010689
H	-3.985604	-3.840418	-2.520511
H	-1.240860	-6.660040	-0.845634
H	-2.841336	-6.032917	-2.628004

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	1.418071
O1	C12	1.352875
O2	C12	1.201029
O3	C18	1.361147
O3	C21	1.365454
N4	C15	1.148597
C5	C7	1.524691
C5	C9	1.513993
C5	C6	1.496395
C5	C8	1.512169
C6	C7	1.527008
C6	C10	1.513715
C6	C11	1.512099
C7	H27	1.084458
C7	C12	1.471925
C8	H28	1.084355
C8	H29	1.091726
C8	H30	1.091208
C9	H33	1.088135
C9	H32	1.091773
C9	H31	1.091258
C10	H35	1.091111
C10	H34	1.091726
C10	H36	1.088086
C11	H37	1.091402
C11	H38	1.091740
C11	H39	1.084552
C13	H40	1.094850
C13	C14	1.510111
C13	C15	1.465607
C14	C16	1.384776
C14	C17	1.390525
C16	C18	1.390498
C16	H41	1.083005
C17	H42	1.082491
C17	C19	1.383659
C18	C20	1.385619
C19	C20	1.387363
C19	H43	1.081632
C20	H44	1.081941
C21	C22	1.389671
C21	C23	1.388033
C22	H45	1.082247
C22	C24	1.386591
C23	H46	1.082032
C23	C25	1.385646
C24	C26	1.386627
C24	H47	1.082000
C25	C26	1.387251
C25	H48	1.081997
C26	H49	1.081380

Total SCF energy

	Value	Units
Total Energy	-1132.67533480	Eh
Nuclear Repulsion	2210.88271829	Eh
Electronic Energy	-3343.55805309	Eh
One Electron Energy	-5930.34832869	Eh
Two Electron Energy	2586.79027560	Eh
Potential Energy	-2260.39909786	Eh
Kinetic Energy	1127.72376306	Eh
Virial Ratio	2.00439077
Dispersion correction	-0.023418565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.31630	-28.28430	1.03201
y	12.52237	-12.65727	-0.13489
z	5.02270	-4.22255	0.80014
μ [Debye]			3.33689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6753348	Eh
Final Single Point Energy	-1132.69875337
Nuclear Repulsion	2210.88271829	Eh
Dispersion correction	-0.023418565	Eh

Report data

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