Fenpropathrin_CONF102_gas

Title:	Fenpropathrin_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413051
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_CONF102_gas
O	0.390843	1.745195	0.875261
O	0.674918	2.650333	-1.145753
O	-2.032848	-2.457883	-0.832221
N	-1.943258	1.896224	3.214210
C	3.207694	0.730407	-1.137341
C	3.726128	2.080899	-0.750706
C	2.500291	1.527245	-0.041017
C	2.538485	0.518510	-2.476370
C	3.921187	-0.524640	-0.682618
C	4.972852	2.196977	0.101775
C	3.622839	3.247859	-1.707285
C	1.135842	2.049902	-0.214415
C	-0.985627	2.064063	0.787927
C	-1.737288	1.122326	-0.125188
C	-1.503884	1.965475	2.155389
C	-1.515783	-0.244820	-0.020517
C	-2.642177	1.623636	-1.045624
C	-2.221420	-1.111980	-0.842769
C	-3.340417	0.746646	-1.862317
C	-3.138439	-0.617978	-1.763938
C	-1.644839	-3.090974	0.316160
C	-0.618673	-4.018162	0.220629
C	-2.285356	-2.865761	1.528249
C	-0.232868	-4.728051	1.348017
C	-1.881119	-3.572968	2.649302
C	-0.856445	-4.505122	2.565879
H	2.681390	1.158763	0.962858
H	1.958242	1.364005	-2.830189
H	3.294625	0.293332	-3.230527
H	1.862405	-0.336464	-2.426133
H	3.230538	-1.369489	-0.683500
H	4.739542	-0.768026	-1.363034
H	4.336414	-0.451351	0.320401
H	5.869349	2.122776	-0.516371
H	4.996698	3.167841	0.598788
H	5.044045	1.438541	0.878754
H	3.591546	4.187480	-1.153501
H	4.512902	3.272164	-2.339227
H	2.753866	3.228011	-2.355119
H	-1.128413	3.095055	0.446889
H	-0.799330	-0.628063	0.695685
H	-2.794874	2.691197	-1.134510
H	-4.047555	1.130466	-2.585042
H	-3.679483	-1.307843	-2.397765
H	-0.136517	-4.184549	-0.733709
H	-3.091154	-2.146278	1.599846
H	0.565191	-5.454627	1.271356
H	-2.376982	-3.394620	3.594018
H	-0.548897	-5.055452	3.444519

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	1.354719
O1	C13	1.415618
O2	C12	1.200149
O3	C21	1.367528
O3	C18	1.359090
N4	C15	1.148454
C5	C7	1.528822
C5	C8	1.511866
C5	C9	1.513601
C5	C6	1.497361
C6	C7	1.520811
C6	C10	1.514767
C6	C11	1.512451
C7	C12	1.471380
C7	H27	1.084592
C8	H28	1.084773
C8	H30	1.091141
C8	H29	1.091424
C9	H31	1.091223
C9	H33	1.088040
C9	H32	1.091745
C10	H35	1.090948
C10	H34	1.091475
C10	H36	1.088113
C11	H37	1.091120
C11	H38	1.091858
C11	H39	1.084065
C13	C14	1.511834
C13	C15	1.465695
C13	H40	1.095280
C14	C16	1.388924
C14	C17	1.384680
C16	H41	1.083109
C16	C18	1.387800
C17	H42	1.082083
C17	C19	1.386953
C18	C20	1.390509
C19	C20	1.382994
C19	H43	1.081524
C20	H44	1.081841
C21	C23	1.389296
C21	C22	1.386297
C22	H45	1.082091
C22	C24	1.387008
C23	C25	1.385752
C23	H46	1.082632
C24	C26	1.386266
C24	H47	1.081983
C25	C26	1.387742
C25	H48	1.081747
C26	H49	1.081414

Total SCF energy

	Value	Units
Total Energy	-1132.67481587	Eh
Nuclear Repulsion	2276.74401113	Eh
Electronic Energy	-3409.41882700	Eh
One Electron Energy	-6062.11304464	Eh
Two Electron Energy	2652.69421765	Eh
Potential Energy	-2260.40487989	Eh
Kinetic Energy	1127.73006402	Eh
Virial Ratio	2.00438469
Dispersion correction	-0.024561274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.86197	-27.86794	0.99404
y	2.29356	-2.74608	-0.45251
z	-9.65360	8.80013	-0.85347
μ [Debye]			3.52320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67481587	Eh
Final Single Point Energy	-1132.69937714
Nuclear Repulsion	2276.74401113	Eh
Dispersion correction	-0.024561274	Eh

Report data

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