Fenpropathrin_CONF5_gas

Title:	Fenpropathrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459415
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_CONF5_gas
O	0.077216	1.977863	0.750988
O	0.747401	2.249700	-1.364003
O	-2.246985	-2.285556	-0.693585
N	-2.306458	3.417743	2.546469
C	2.835656	0.033283	-0.379026
C	3.576020	1.335040	-0.409185
C	2.222595	1.273743	0.276016
C	2.228459	-0.532949	-1.642584
C	3.254195	-1.071137	0.566701
C	4.762103	1.544752	0.509301
C	3.769854	2.084150	-1.708952
C	0.991599	1.886122	-0.247895
C	-1.206493	2.432495	0.389893
C	-2.089609	1.340449	-0.184880
C	-1.804910	2.973916	1.613458
C	-1.710783	0.007455	-0.123102
C	-3.295629	1.706776	-0.763016
C	-2.552746	-0.962303	-0.655782
C	-4.130132	0.728316	-1.278325
C	-3.767551	-0.605236	-1.227409
C	-1.234887	-2.804411	0.062819
C	-1.245625	-2.718067	1.449186
C	-0.222834	-3.487574	-0.594660
C	-0.229542	-3.321822	2.173351
C	0.780558	-4.099687	0.142059
C	0.784167	-4.015298	1.526284
H	2.253891	1.261542	1.360238
H	1.407952	-1.208738	-1.393685
H	1.838427	0.212314	-2.328629
H	2.979291	-1.117188	-2.178613
H	3.618859	-0.707890	1.525259
H	2.410342	-1.732178	0.770003
H	4.045697	-1.676431	0.119554
H	4.955088	2.611418	0.634395
H	4.623643	1.126738	1.504470
H	5.661284	1.095395	0.083297
H	4.689240	1.740306	-2.186842
H	2.960822	1.974090	-2.421432
H	3.883515	3.151670	-1.513997
H	-1.137472	3.249607	-0.337367
H	-0.770899	-0.276724	0.330423
H	-3.587532	2.748684	-0.809257
H	-5.073315	1.007464	-1.728088
H	-4.410821	-1.373559	-1.635044
H	-2.043253	-2.191556	1.957784
H	-0.234655	-3.547926	-1.675221
H	-0.237336	-3.255554	3.253162
H	1.565497	-4.638465	-0.372078
H	1.569219	-4.490406	2.098902

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	1.408896
O1	C12	1.357306
O2	C12	1.198966
O3	C21	1.365906
O3	C18	1.358645
N4	C15	1.148496
C5	C8	1.511915
C5	C9	1.513049
C5	C6	1.497872
C5	C7	1.530903
C6	C11	1.512657
C6	C7	1.518228
C6	C10	1.514724
C7	C12	1.471340
C7	H27	1.084742
C8	H30	1.091976
C8	H28	1.091729
C8	H29	1.085449
C9	H33	1.092152
C9	H32	1.091052
C9	H31	1.088008
C10	H36	1.091754
C10	H35	1.088241
C10	H34	1.091177
C11	H39	1.091112
C11	H37	1.091732
C11	H38	1.083639
C13	H40	1.096058
C13	C15	1.465725
C13	C14	1.517505
C14	C16	1.387155
C14	C17	1.386694
C16	C18	1.390353
C16	H41	1.081584
C17	H42	1.083013
C17	C19	1.385396
C18	C20	1.389246
C19	H43	1.081575
C19	C20	1.382902
C20	H44	1.081796
C21	C22	1.389095
C21	C23	1.386810
C22	H45	1.082634
C22	C24	1.386131
C23	C25	1.387167
C23	H46	1.082310
C24	H47	1.081871
C24	C26	1.388240
C25	C26	1.386800
C25	H48	1.082011
C26	H49	1.081631

Total SCF energy

	Value	Units
Total Energy	-1132.67382240	Eh
Nuclear Repulsion	2334.14234556	Eh
Electronic Energy	-3466.81616796	Eh
One Electron Energy	-6176.58186690	Eh
Two Electron Energy	2709.76569894	Eh
Potential Energy	-2260.39401271	Eh
Kinetic Energy	1127.72019031	Eh
Virial Ratio	2.00439261
Dispersion correction	-0.027712127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.22072	-28.10166	1.11906
y	-5.46334	4.30144	-1.16190
z	-4.87195	4.32543	-0.54652
μ [Debye]			4.32926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6738224	Eh
Final Single Point Energy	-1132.70153453
Nuclear Repulsion	2334.14234556	Eh
Dispersion correction	-0.027712127	Eh

Report data

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