Fenpropathrin_CONF466_gas

Title:	Fenpropathrin_CONF466_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459402
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_CONF466_gas
O	0.878905	1.957827	0.261622
O	1.567817	2.315825	-1.840655
O	-2.109595	-2.981905	-0.645855
N	-2.160731	3.304168	0.505817
C	4.421326	2.525797	-0.516884
C	3.901184	3.927665	-0.471967
C	3.018109	2.786215	0.023906
C	4.624301	1.827485	-1.842632
C	5.436427	2.054861	0.502886
C	4.388188	4.887663	0.592769
C	3.574071	4.665894	-1.750164
C	1.791542	2.348902	-0.662020
C	-0.386125	1.511627	-0.190372
C	-0.720428	0.177697	0.432378
C	-1.378443	2.521021	0.197882
C	-1.268893	-0.817125	-0.360238
C	-0.519208	-0.040095	1.790234
C	-1.617242	-2.039751	0.200895
C	-0.862453	-1.264459	2.336584
C	-1.410297	-2.270573	1.554255
C	-3.022824	-3.894148	-0.193650
C	-2.808262	-5.228549	-0.501802
C	-4.160838	-3.501800	0.500501
C	-3.744989	-6.176657	-0.117500
C	-5.083098	-4.460853	0.887620
C	-4.881397	-5.799667	0.581496
H	2.935206	2.721083	1.103072
H	3.897024	2.085885	-2.604279
H	5.615674	2.069814	-2.230174
H	4.582474	0.745307	-1.708883
H	5.269057	2.454662	1.500910
H	5.409517	0.966871	0.583745
H	6.446402	2.336721	0.198667
H	3.655544	5.681633	0.744712
H	4.557921	4.418575	1.559771
H	5.323747	5.357930	0.284443
H	4.477305	5.145748	-2.132365
H	3.166948	4.044100	-2.539890
H	2.846011	5.454429	-1.552524
H	-0.399003	1.429499	-1.281305
H	-1.430846	-0.657824	-1.419512
H	-0.099085	0.735402	2.416239
H	-0.701295	-1.444714	3.390954
H	-1.669262	-3.223356	1.996914
H	-1.917676	-5.515206	-1.045428
H	-4.329462	-2.457251	0.730593
H	-3.579838	-7.217463	-0.362853
H	-5.970763	-4.155170	1.425524
H	-5.608437	-6.542022	0.881229

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	1.415519
O1	C12	1.356083
O2	C12	1.200136
O3	C21	1.367722
O3	C18	1.359063
N4	C15	1.148964
C5	C7	1.526201
C5	C6	1.495928
C5	C8	1.512100
C5	C9	1.513982
C6	C7	1.525982
C6	C11	1.511877
C6	C10	1.514078
C7	H27	1.084304
C7	C12	1.471803
C8	H30	1.091214
C8	H29	1.091665
C8	H28	1.084347
C9	H33	1.091808
C9	H31	1.088074
C9	H32	1.091322
C10	H36	1.091552
C10	H35	1.088093
C10	H34	1.090982
C11	H37	1.091865
C11	H39	1.091293
C11	H38	1.084456
C13	C14	1.509618
C13	C15	1.467758
C13	H40	1.094096
C14	C17	1.389855
C14	C16	1.385180
C16	H41	1.083359
C16	C18	1.389616
C17	C19	1.383974
C17	H42	1.081564
C18	C20	1.388412
C19	H43	1.081739
C19	C20	1.387241
C20	H44	1.082038
C21	C23	1.389553
C21	C22	1.386225
C22	H45	1.082056
C22	C24	1.387103
C23	H46	1.082801
C23	C25	1.385715
C24	H47	1.082012
C24	C26	1.386413
C25	C26	1.388099
C25	H48	1.082004
C26	H49	1.081443

Total SCF energy

	Value	Units
Total Energy	-1132.67469626	Eh
Nuclear Repulsion	2145.94614431	Eh
Electronic Energy	-3278.62084057	Eh
One Electron Energy	-5800.40218663	Eh
Two Electron Energy	2521.78134606	Eh
Potential Energy	-2260.39056400	Eh
Kinetic Energy	1127.71586774	Eh
Virial Ratio	2.00439723
Dispersion correction	-0.022501389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.50291	-29.36284	1.14008
y	13.18817	-14.37569	-1.18751
z	-0.54430	1.16637	0.62208
μ [Debye]			4.47310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67469626	Eh
Final Single Point Energy	-1132.69719765
Nuclear Repulsion	2145.94614431	Eh
Dispersion correction	-0.022501389	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License