Fenpropathrin_CONF501_gas

Title:	Fenpropathrin_CONF501_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419763
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_CONF501_gas
O	0.233215	2.621957	0.210057
O	1.236904	1.507791	-1.448163
O	-2.006605	-2.330783	-1.025555
N	-2.537672	4.417088	0.183452
C	3.757783	1.552761	0.411226
C	3.848619	2.858217	-0.313748
C	2.531871	2.457657	0.346180
C	3.798393	0.244875	-0.346638
C	4.389728	1.401462	1.779009
C	4.566893	4.030127	0.320396
C	3.980346	2.895668	-1.819402
C	1.319038	2.121667	-0.417857
C	-1.033261	2.356637	-0.381406
C	-1.617562	1.066759	0.140569
C	-1.871744	3.512514	-0.055070
C	-1.557314	-0.069344	-0.651297
C	-2.158110	1.000531	1.419790
C	-2.056536	-1.274483	-0.172013
C	-2.651199	-0.205143	1.886534
C	-2.609997	-1.346982	1.099966
C	-1.977633	-3.605991	-0.533084
C	-2.907329	-4.511114	-1.019799
C	-1.015231	-4.005027	0.385826
C	-2.870811	-5.827580	-0.584066
C	-0.996550	-5.320139	0.821269
C	-1.922527	-6.235835	0.341114
H	2.310372	2.987578	1.266012
H	3.354299	0.279791	-1.335151
H	4.836246	-0.075876	-0.456208
H	3.275153	-0.530973	0.214805
H	5.457739	1.195006	1.685997
H	4.276862	2.279052	2.412076
H	3.937842	0.562285	2.310200
H	5.641341	3.965124	0.138178
H	4.215548	4.966479	-0.115791
H	4.418524	4.102573	1.395683
H	5.034864	2.824476	-2.092924
H	3.447704	2.106180	-2.338225
H	3.608101	3.846100	-2.205772
H	-0.945717	2.308660	-1.470913
H	-1.119698	-0.032164	-1.640537
H	-2.210343	1.884331	2.042568
H	-3.085476	-0.260984	2.875608
H	-3.012910	-2.277841	1.476515
H	-3.646679	-4.183270	-1.738560
H	-0.284972	-3.295260	0.753177
H	-3.594975	-6.534439	-0.966917
H	-0.246706	-5.631742	1.536258
H	-1.900454	-7.261627	0.683053

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	1.350399
O1	C13	1.422738
O2	C12	1.202132
O3	C18	1.358969
O3	C21	1.367305
N4	C15	1.148306
C5	C9	1.514291
C5	C8	1.512142
C5	C7	1.525099
C5	C6	1.496013
C6	C11	1.511869
C6	C7	1.526361
C6	C10	1.513747
C7	H27	1.084421
C7	C12	1.472279
C8	H30	1.091301
C8	H29	1.091799
C8	H28	1.084249
C9	H32	1.087969
C9	H33	1.091138
C9	H31	1.091752
C10	H34	1.091727
C10	H36	1.087890
C10	H35	1.091081
C11	H37	1.091738
C11	H39	1.091407
C11	H38	1.084517
C13	C14	1.509189
C13	H40	1.094071
C13	C15	1.464787
C14	C17	1.390318
C14	C16	1.386150
C16	C18	1.389711
C16	H41	1.082352
C17	H42	1.082443
C17	C19	1.383704
C18	C20	1.389067
C19	H43	1.081657
C19	C20	1.387149
C20	H44	1.081955
C21	C22	1.385812
C21	C23	1.389188
C22	C24	1.387184
C22	H45	1.082006
C23	H46	1.082587
C23	C25	1.385453
C24	C26	1.386316
C24	H47	1.081960
C25	C26	1.387977
C25	H48	1.081930
C26	H49	1.081508

Total SCF energy

	Value	Units
Total Energy	-1132.67601056	Eh
Nuclear Repulsion	2202.46741400	Eh
Electronic Energy	-3335.14342456	Eh
One Electron Energy	-5913.47335726	Eh
Two Electron Energy	2578.32993270	Eh
Potential Energy	-2260.40172071	Eh
Kinetic Energy	1127.72571015	Eh
Virial Ratio	2.00438963
Dispersion correction	-0.023269638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.57788	-30.43203	1.14585
y	2.39476	-3.77454	-1.37978
z	3.95343	-3.31608	0.63735
μ [Debye]			4.83810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67601056	Eh
Final Single Point Energy	-1132.6992802
Nuclear Repulsion	2202.467414	Eh
Dispersion correction	-0.023269638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License