Fenpropathrin_CONF580_gas

Title:	Fenpropathrin_CONF580_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419742
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_CONF580_gas
O	0.656041	1.772050	-0.007236
O	1.651434	2.488359	-1.874663
O	-2.631265	-2.729372	-0.744648
N	-1.776798	3.948827	-0.800111
C	4.314731	2.106763	-0.233676
C	3.897232	3.514563	0.052723
C	2.877576	2.386865	0.195932
C	4.628522	1.669090	-1.646374
C	5.158375	1.345225	0.766472
C	4.313684	4.189510	1.342404
C	3.782460	4.524798	-1.066540
C	1.719787	2.243068	-0.701045
C	-0.561636	1.631776	-0.721742
C	-1.399981	0.593220	-0.023961
C	-1.239963	2.933618	-0.770671
C	-1.636433	-0.613341	-0.662378
C	-1.899420	0.816040	1.253589
C	-2.383671	-1.599497	-0.031339
C	-2.636435	-0.176300	1.876893
C	-2.886168	-1.385729	1.244759
C	-2.670426	-3.945463	-0.122854
C	-3.666893	-4.826856	-0.513642
C	-1.718981	-4.325202	0.815880
C	-3.706364	-6.099717	0.034357
C	-1.776621	-5.597751	1.362252
C	-2.766288	-6.490098	0.975977
H	2.651577	2.108950	1.219427
H	4.492437	0.590621	-1.743871
H	4.019058	2.140459	-2.409634
H	5.674738	1.886246	-1.870183
H	5.032404	0.270873	0.623299
H	6.216684	1.573869	0.626463
H	4.908460	1.562666	1.802872
H	3.628015	5.006052	1.574016
H	4.321229	3.523218	2.202537
H	5.313446	4.617129	1.245361
H	4.749249	5.010290	-1.213217
H	3.469423	4.111536	-2.018640
H	3.064121	5.301925	-0.800373
H	-0.371957	1.324570	-1.754199
H	-1.249720	-0.800977	-1.656654
H	-1.724925	1.759020	1.755265
H	-3.035546	-0.006271	2.867787
H	-3.475220	-2.147094	1.739210
H	-4.397603	-4.514336	-1.247857
H	-0.935432	-3.639556	1.112163
H	-4.482775	-6.786876	-0.274709
H	-1.033437	-5.895029	2.090268
H	-2.801758	-7.482637	1.403912

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	1.418779
O1	C12	1.354542
O2	C12	1.200924
O3	C21	1.366396
O3	C18	1.358944
N4	C15	1.148785
C5	C8	1.511866
C5	C9	1.513926
C5	C6	1.496072
C5	C7	1.525921
C6	C10	1.514022
C6	C7	1.527059
C6	C11	1.512117
C7	C12	1.471639
C7	H27	1.084368
C8	H28	1.091385
C8	H30	1.091703
C8	H29	1.084528
C9	H31	1.091146
C9	H32	1.091741
C9	H33	1.088055
C10	H36	1.091696
C10	H35	1.088040
C10	H34	1.091113
C11	H38	1.084100
C11	H37	1.091741
C11	H39	1.091230
C13	H40	1.093765
C13	C14	1.506094
C13	C15	1.468780
C14	C17	1.389684
C14	C16	1.385379
C16	H41	1.083208
C16	C18	1.388913
C17	C19	1.384355
C17	H42	1.082284
C18	C20	1.388030
C19	H43	1.081698
C19	C20	1.387328
C20	H44	1.082193
C21	C23	1.389486
C21	C22	1.386548
C22	C24	1.386375
C22	H45	1.081979
C23	C25	1.386083
C23	H46	1.082517
C24	H47	1.081907
C24	C26	1.386646
C25	H48	1.081991
C25	C26	1.387419
C26	H49	1.081444

Total SCF energy

	Value	Units
Total Energy	-1132.67527739	Eh
Nuclear Repulsion	2155.02362378	Eh
Electronic Energy	-3287.69890116	Eh
One Electron Energy	-5818.52677337	Eh
Two Electron Energy	2530.82787221	Eh
Potential Energy	-2260.39956733	Eh
Kinetic Energy	1127.72428994	Eh
Virial Ratio	2.00439025
Dispersion correction	-0.022508925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.84264	-30.92596	0.91669
y	8.71989	-10.30627	-1.58638
z	5.32189	-4.16347	1.15842
μ [Debye]			5.50983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67527739	Eh
Final Single Point Energy	-1132.69778631
Nuclear Repulsion	2155.02362378	Eh
Dispersion correction	-0.022508925	Eh

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