Fenpropathrin_CONF206_gas

Title:	Fenpropathrin_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419841
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_CONF206_gas
O	0.291984	2.299216	-0.518721
O	1.717618	0.603789	-0.795466
O	-1.562790	-3.028431	1.124073
N	-2.834913	2.896775	-1.417135
C	3.631496	2.452214	0.916301
C	3.971962	2.763817	-0.507577
C	2.511685	2.763364	-0.075728
C	3.805206	1.052748	1.462119
C	3.854400	3.486270	1.999116
C	4.544319	4.118870	-0.867982
C	4.515161	1.690954	-1.424938
C	1.530173	1.752290	-0.500139
C	-0.772364	1.410458	-0.810424
C	-1.106394	0.516223	0.360708
C	-1.918097	2.260147	-1.146850
C	-1.178004	-0.853403	0.175099
C	-1.335986	1.071521	1.614194
C	-1.507757	-1.674550	1.247051
C	-1.637479	0.241004	2.679586
C	-1.733858	-1.131131	2.501972
C	-2.179212	-3.585726	0.039706
C	-1.624918	-4.748175	-0.475750
C	-3.342214	-3.056109	-0.506012
C	-2.241142	-5.384228	-1.542061
C	-3.941225	-3.697710	-1.578890
C	-3.396238	-4.860394	-2.103016
H	2.072050	3.748040	0.039853
H	3.618768	0.261980	0.743326
H	4.823850	0.932673	1.835922
H	3.127544	0.890667	2.301986
H	3.214003	3.275299	2.857012
H	4.888828	3.459359	2.347359
H	3.639868	4.504498	1.681189
H	4.383943	4.323946	-1.927632
H	4.100261	4.942494	-0.312463
H	5.620937	4.140662	-0.688529
H	4.136744	0.694217	-1.228343
H	4.277188	1.928111	-2.463141
H	5.603167	1.661122	-1.339585
H	-0.540090	0.797165	-1.687517
H	-0.968164	-1.283192	-0.796688
H	-1.283122	2.142985	1.757726
H	-1.816938	0.664438	3.658583
H	-1.981771	-1.783424	3.328734
H	-0.720422	-5.148197	-0.036772
H	-3.783625	-2.155730	-0.098254
H	-1.807169	-6.291414	-1.941273
H	-4.846588	-3.283800	-2.002832
H	-3.870422	-5.355952	-2.939111

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	1.353730
O1	C13	1.416975
O2	C12	1.200587
O3	C18	1.360568
O3	C21	1.366165
N4	C15	1.148434
C5	C7	1.528042
C5	C9	1.513752
C5	C6	1.496811
C5	C8	1.512150
C6	C7	1.522794
C6	C10	1.514481
C6	C11	1.512498
C7	H27	1.084539
C7	C12	1.471653
C8	H28	1.084775
C8	H29	1.091688
C8	H30	1.091271
C9	H33	1.088067
C9	H32	1.091805
C9	H31	1.091147
C10	H34	1.091162
C10	H36	1.091689
C10	H35	1.088184
C11	H38	1.091210
C11	H39	1.091756
C11	H37	1.084128
C13	C14	1.510888
C13	C15	1.465557
C13	H40	1.095158
C14	C17	1.390070
C14	C16	1.383999
C16	C18	1.390000
C16	H41	1.083107
C17	C19	1.384094
C17	H42	1.082327
C18	C20	1.386093
C19	H43	1.081636
C19	C20	1.386936
C20	H44	1.081888
C21	C23	1.389560
C21	C22	1.387164
C22	H45	1.082050
C22	C24	1.386115
C23	H46	1.082494
C23	C25	1.386194
C24	C26	1.386838
C24	H47	1.081984
C25	C26	1.386922
C25	H48	1.082003
C26	H49	1.081426

Total SCF energy

	Value	Units
Total Energy	-1132.67497982	Eh
Nuclear Repulsion	2221.44848995	Eh
Electronic Energy	-3354.12346977	Eh
One Electron Energy	-5951.49258852	Eh
Two Electron Energy	2597.36911875	Eh
Potential Energy	-2260.40616685	Eh
Kinetic Energy	1127.73118703	Eh
Virial Ratio	2.00438384
Dispersion correction	-0.023812054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59993	-28.40879	1.19114
y	11.60609	-11.85231	-0.24621
z	3.02925	-2.48859	0.54067
μ [Debye]			3.38332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67497982	Eh
Final Single Point Energy	-1132.69879188
Nuclear Repulsion	2221.44848995	Eh
Dispersion correction	-0.023812054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License