Fenpropathrin_CONF493_gas

Title:	Fenpropathrin_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419769
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_CONF493_gas
O	0.331655	1.868949	-0.001090
O	1.841218	1.043028	-1.435587
O	-3.403949	-2.564610	0.502122
N	-1.861203	3.350600	-2.041150
C	3.905933	1.724803	0.844575
C	3.837333	2.976696	0.028380
C	2.543307	2.310533	0.487295
C	4.378840	0.428137	0.227919
C	4.283648	1.794397	2.309365
C	4.144512	4.316579	0.663038
C	4.241569	2.969276	-1.428671
C	1.597973	1.664664	-0.438050
C	-0.736846	1.353964	-0.777538
C	-1.731145	0.672029	0.128698
C	-1.360713	2.475846	-1.489537
C	-2.072798	-0.649116	-0.114931
C	-2.302691	1.363129	1.190430
C	-2.991208	-1.286794	0.713286
C	-3.218076	0.719343	2.004301
C	-3.563505	-0.603870	1.775700
C	-2.534892	-3.490309	-0.005040
C	-2.995496	-4.315930	-1.019196
C	-1.253216	-3.647101	0.508116
C	-2.166483	-5.308381	-1.520238
C	-0.431926	-4.636041	-0.009360
C	-0.882046	-5.469565	-1.023221
H	2.042876	2.815837	1.305909
H	3.968855	-0.420674	0.778072
H	4.106670	0.297690	-0.813710
H	5.466441	0.368211	0.301090
H	3.919493	0.909732	2.834187
H	5.369034	1.821194	2.423573
H	3.876327	2.662395	2.823598
H	3.772621	4.415467	1.680867
H	5.222046	4.490794	0.685963
H	3.694592	5.119972	0.077713
H	4.039578	2.040858	-1.951365
H	3.721765	3.763110	-1.967590
H	5.311895	3.170502	-1.505723
H	-0.364390	0.649359	-1.526770
H	-1.629857	-1.180196	-0.948894
H	-2.041439	2.396525	1.376571
H	-3.668571	1.250223	2.831984
H	-4.278543	-1.109581	2.410909
H	-3.997506	-4.181173	-1.404648
H	-0.900212	-3.007463	1.306975
H	-2.528023	-5.953697	-2.309747
H	0.565830	-4.758630	0.390634
H	-0.236740	-6.241151	-1.420361

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	1.355075
O1	C13	1.417665
O2	C12	1.200283
O3	C21	1.367257
O3	C18	1.359323
N4	C15	1.148896
C5	C9	1.514306
C5	C8	1.511704
C5	C7	1.525608
C5	C6	1.496034
C6	C7	1.526067
C6	C11	1.512104
C6	C10	1.514079
C7	H27	1.084386
C7	C12	1.472096
C8	H29	1.084474
C8	H30	1.091706
C8	H28	1.091438
C9	H32	1.091707
C9	H31	1.091182
C9	H33	1.088010
C10	H35	1.091767
C10	H34	1.088144
C10	H36	1.091088
C11	H37	1.084421
C11	H39	1.091800
C11	H38	1.091239
C13	C14	1.508287
C13	C15	1.467914
C13	H40	1.093865
C14	C17	1.389805
C14	C16	1.386184
C16	H41	1.083391
C16	C18	1.391421
C17	C19	1.383754
C17	H42	1.082039
C18	C20	1.386590
C19	H43	1.081591
C19	C20	1.386532
C20	H44	1.081903
C21	C23	1.389463
C21	C22	1.386477
C22	C24	1.386818
C22	H45	1.082015
C23	C25	1.385749
C23	H46	1.082555
C24	C26	1.386645
C24	H47	1.081882
C25	C26	1.387546
C25	H48	1.081915
C26	H49	1.081427

Total SCF energy

	Value	Units
Total Energy	-1132.67464179	Eh
Nuclear Repulsion	2198.20574396	Eh
Electronic Energy	-3330.88038575	Eh
One Electron Energy	-5904.84321061	Eh
Two Electron Energy	2573.96282486	Eh
Potential Energy	-2260.39467869	Eh
Kinetic Energy	1127.72003689	Eh
Virial Ratio	2.00439347
Dispersion correction	-0.022820380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.32123	-32.28174	1.03949
y	8.38425	-9.25003	-0.86578
z	6.86124	-5.56962	1.29162
μ [Debye]			4.75418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67464179	Eh
Final Single Point Energy	-1132.69746217
Nuclear Repulsion	2198.20574396	Eh
Dispersion correction	-0.022820380	Eh

Report data

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