Fenpropathrin_CONF521_gas

Title:	Fenpropathrin_CONF521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459424
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_CONF521_gas
O	0.935547	1.820736	0.106826
O	1.609869	2.555655	-1.894649
O	-2.075167	-3.085913	-0.530601
N	-2.050701	3.327343	-0.283206
C	4.454608	2.575763	-0.518463
C	3.923692	3.959412	-0.312844
C	3.042478	2.763615	0.030746
C	4.674097	2.040133	-1.914945
C	5.460360	1.992349	0.450781
C	4.392264	4.785383	0.866552
C	3.606037	4.843787	-1.497209
C	1.833108	2.401432	-0.725383
C	-0.293130	1.394888	-0.450932
C	-0.779869	0.181355	0.301349
C	-1.269970	2.488018	-0.359135
C	-1.226141	-0.914483	-0.417139
C	-0.804182	0.165053	1.691284
C	-1.693916	-2.041224	0.249034
C	-1.262467	-0.965561	2.344031
C	-1.705805	-2.074320	1.636785
C	-2.994832	-3.987003	-0.068515
C	-4.229629	-3.577336	0.418562
C	-2.680028	-5.333710	-0.155312
C	-5.147155	-4.531787	0.827488
C	-3.611686	-6.279132	0.247907
C	-4.843794	-5.883666	0.745187
H	2.945383	2.563039	1.092025
H	5.660323	2.344968	-2.270401
H	4.653954	0.948907	-1.906428
H	3.941414	2.369740	-2.643742
H	6.472784	2.304326	0.187114
H	5.285865	2.280064	1.485470
H	5.431476	0.902283	0.410770
H	5.336461	5.282426	0.635960
H	3.659121	5.560752	1.093960
H	4.538099	4.205294	1.775566
H	3.235244	4.316496	-2.368856
H	2.851226	5.582263	-1.222294
H	4.504656	5.389700	-1.791121
H	-0.174065	1.152399	-1.511000
H	-1.215179	-0.910705	-1.500312
H	-0.466921	1.021401	2.259353
H	-1.274161	-0.992892	3.425361
H	-2.053032	-2.951291	2.166717
H	-4.474024	-2.524070	0.473585
H	-1.715349	-5.633190	-0.543253
H	-6.109793	-4.214125	1.205600
H	-3.367549	-7.330656	0.175897
H	-5.566287	-6.623413	1.061846

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	1.414951
O1	C12	1.354768
O2	C12	1.200335
O3	C21	1.367944
O3	C18	1.358145
N4	C15	1.148814
C5	C6	1.496207
C5	C7	1.526771
C5	C9	1.513718
C5	C8	1.511700
C6	C10	1.514187
C6	C7	1.524639
C6	C11	1.511868
C7	H27	1.084422
C7	C12	1.471558
C8	H29	1.091445
C8	H28	1.091749
C8	H30	1.084717
C9	H33	1.091182
C9	H31	1.091720
C9	H32	1.088030
C10	H34	1.091665
C10	H36	1.088153
C10	H35	1.091059
C11	H39	1.091752
C11	H38	1.091176
C11	H37	1.084109
C13	H40	1.093948
C13	C14	1.508477
C13	C15	1.468869
C14	C17	1.390243
C14	C16	1.384285
C16	H41	1.083235
C16	C18	1.390016
C17	C19	1.383615
C17	H42	1.081563
C18	C20	1.388197
C19	H43	1.081739
C19	C20	1.387837
C20	H44	1.081884
C21	C22	1.389171
C21	C23	1.385733
C22	H45	1.082648
C22	C24	1.385659
C23	H46	1.082031
C23	C25	1.387226
C24	C26	1.387940
C24	H47	1.081919
C25	H48	1.081892
C25	C26	1.386280
C26	H49	1.081432

Total SCF energy

	Value	Units
Total Energy	-1132.67506315	Eh
Nuclear Repulsion	2142.70229830	Eh
Electronic Energy	-3275.37736145	Eh
One Electron Energy	-5793.93185417	Eh
Two Electron Energy	2518.55449272	Eh
Potential Energy	-2260.40199971	Eh
Kinetic Energy	1127.72693656	Eh
Virial Ratio	2.00438770
Dispersion correction	-0.022475556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.27967	-29.23068	1.04899
y	13.50822	-14.84262	-1.33440
z	1.46712	-0.53798	0.92914
μ [Debye]			4.91844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67506315	Eh
Final Single Point Energy	-1132.69753871
Nuclear Repulsion	2142.7022983	Eh
Dispersion correction	-0.022475556	Eh

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