Fenpropathrin_CONF124_gas

Title:	Fenpropathrin_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419856
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_CONF124_gas
O	0.489305	1.641762	0.746029
O	0.723804	2.648123	-1.232657
O	-2.132655	-2.596408	-0.763930
N	-1.795865	1.724077	3.140005
C	3.459434	1.066505	-1.302664
C	3.806926	2.395149	-0.707426
C	2.617881	1.618390	-0.154278
C	2.887763	0.973244	-2.699171
C	4.291989	-0.154988	-0.975752
C	4.995705	2.520005	0.222396
C	3.608372	3.668939	-1.497150
C	1.217638	2.039505	-0.323069
C	-0.897190	1.933098	0.694362
C	-1.653437	0.991591	-0.213295
C	-1.380256	1.813155	2.073027
C	-1.523356	-0.379689	-0.031050
C	-2.468049	1.497392	-1.212694
C	-2.233784	-1.244440	-0.851219
C	-3.169683	0.622498	-2.028886
C	-3.061131	-0.744451	-1.850812
C	-1.896583	-3.201657	0.438833
C	-2.599443	-2.858615	1.587198
C	-0.963272	-4.226939	0.461545
C	-2.353847	-3.550295	2.762651
C	-0.736914	-4.918812	1.641540
C	-1.425476	-4.581116	2.796841
H	2.795296	1.138032	0.801662
H	3.703848	0.911287	-3.421604
H	2.292090	0.064571	-2.801639
H	2.253518	1.805806	-2.983718
H	4.642082	-0.181182	0.053989
H	3.708777	-1.062484	-1.139545
H	5.168596	-0.205856	-1.624683
H	5.115153	1.671589	0.893021
H	5.920309	2.623583	-0.348837
H	4.893381	3.409947	0.845238
H	3.465259	4.513077	-0.820528
H	4.506443	3.871482	-2.084127
H	2.762822	3.653455	-2.175613
H	-1.064855	2.965276	0.369184
H	-0.877220	-0.768128	0.747055
H	-2.547757	2.565907	-1.362152
H	-3.807091	1.009468	-2.812305
H	-3.607039	-1.432974	-2.482065
H	-3.331629	-2.061279	1.568129
H	-0.428995	-4.482031	-0.444280
H	-2.898825	-3.280376	3.657382
H	-0.012467	-5.722572	1.656111
H	-1.243231	-5.118572	3.717347

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	C12	1.353381
O1	C13	1.417715
O2	C12	1.200682
O3	C21	1.367002
O3	C18	1.358552
N4	C15	1.148524
C5	C9	1.513957
C5	C8	1.511865
C5	C7	1.526951
C5	C6	1.496781
C6	C10	1.514382
C6	C11	1.511830
C6	C7	1.524190
C7	H27	1.084454
C7	C12	1.471906
C8	H28	1.091670
C8	H29	1.091335
C8	H30	1.084617
C9	H31	1.087942
C9	H33	1.091851
C9	H32	1.091106
C10	H34	1.088033
C10	H36	1.091054
C10	H35	1.091755
C11	H37	1.091269
C11	H39	1.084208
C11	H38	1.091832
C13	C14	1.510691
C13	C15	1.465761
C13	H40	1.095100
C14	C16	1.389440
C14	C17	1.385000
C16	H41	1.083432
C16	C18	1.387508
C17	H42	1.081857
C17	C19	1.387047
C18	C20	1.390568
C19	C20	1.382767
C19	H43	1.081564
C20	H44	1.081924
C21	C22	1.389400
C21	C23	1.386646
C22	C24	1.385795
C22	H45	1.082684
C23	H46	1.082147
C23	C25	1.386476
C24	C26	1.387672
C24	H47	1.081851
C25	C26	1.386678
C25	H48	1.082158
C26	H49	1.081390

Total SCF energy

	Value	Units
Total Energy	-1132.67521964	Eh
Nuclear Repulsion	2250.22036291	Eh
Electronic Energy	-3382.89558255	Eh
One Electron Energy	-6009.14317038	Eh
Two Electron Energy	2626.24758783	Eh
Potential Energy	-2260.40019070	Eh
Kinetic Energy	1127.72497107	Eh
Virial Ratio	2.00438959
Dispersion correction	-0.023962799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.56213	-28.58628	0.97585
y	5.52958	-5.84635	-0.31677
z	-9.54198	8.68347	-0.85850
μ [Debye]			3.40036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67521964	Eh
Final Single Point Energy	-1132.69918243
Nuclear Repulsion	2250.22036291	Eh
Dispersion correction	-0.023962799	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License