Fenpropathrin_CONF548_gas

Title:	Fenpropathrin_CONF548_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412930
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_CONF548_gas
O	0.681792	2.078063	0.521746
O	0.940879	2.941182	-1.526516
O	-2.408624	-2.264748	1.475655
N	-1.649383	2.955878	2.697806
C	3.882216	1.884079	-1.281894
C	3.950320	3.248451	-0.671363
C	2.855717	2.283391	-0.225713
C	3.479931	1.708745	-2.728852
C	4.869355	0.814815	-0.865210
C	5.004559	3.564508	0.368116
C	3.617971	4.475192	-1.490658
C	1.429216	2.486744	-0.525869
C	-0.733882	2.151857	0.386413
C	-1.293411	0.814960	-0.036747
C	-1.242107	2.594458	1.686362
C	-1.607470	-0.154247	0.902386
C	-1.431614	0.544345	-1.394388
C	-2.074590	-1.395662	0.488108
C	-1.889615	-0.699101	-1.794767
C	-2.217029	-1.675261	-0.865404
C	-2.527221	-3.601233	1.208465
C	-1.427264	-4.347730	0.806967
C	-3.757974	-4.204742	1.409631
C	-1.569191	-5.711956	0.609794
C	-3.885292	-5.572915	1.217194
C	-2.795370	-6.329552	0.814902
H	3.016806	1.839532	0.750387
H	2.747492	2.425468	-3.083055
H	4.365180	1.793141	-3.362438
H	3.060503	0.713192	-2.884723
H	5.803784	0.919843	-1.420174
H	5.111829	0.833080	0.195309
H	4.465401	-0.174641	-1.085438
H	5.940717	3.855846	-0.112301
H	4.680453	4.400953	0.989478
H	5.222017	2.734573	1.037276
H	3.297581	5.288123	-0.836769
H	4.513897	4.813809	-2.014810
H	2.836239	4.328366	-2.227727
H	-1.006192	2.912084	-0.351548
H	-1.512852	0.041867	1.963691
H	-1.179822	1.297285	-2.128936
H	-2.006369	-0.913919	-2.848589
H	-2.589898	-2.634993	-1.197633
H	-0.468664	-3.866515	0.660220
H	-4.602236	-3.606189	1.725471
H	-0.712500	-6.296976	0.302554
H	-4.843895	-6.046731	1.381841
H	-2.898565	-7.395964	0.666974

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	1.350244
O1	C13	1.424041
O2	C12	1.202614
O3	C18	1.357254
O3	C21	1.368082
N4	C15	1.148702
C5	C9	1.513735
C5	C8	1.512039
C5	C7	1.525998
C5	C6	1.496294
C6	C10	1.513879
C6	C11	1.512149
C6	C7	1.525811
C7	H27	1.084312
C7	C12	1.471853
C8	H28	1.084259
C8	H29	1.091888
C8	H30	1.091486
C9	H32	1.088039
C9	H31	1.091867
C9	H33	1.091193
C10	H34	1.091820
C10	H36	1.088051
C10	H35	1.091227
C11	H37	1.091365
C11	H38	1.091824
C11	H39	1.084405
C13	C14	1.509778
C13	C15	1.464259
C13	H40	1.093931
C14	C16	1.385628
C14	C17	1.391230
C16	C18	1.389582
C16	H41	1.083412
C17	H42	1.081609
C17	C19	1.384278
C18	C20	1.389410
C19	H43	1.081813
C19	C20	1.387013
C20	H44	1.081893
C21	C23	1.385440
C21	C22	1.388655
C22	C24	1.385689
C22	H45	1.082597
C23	C25	1.387494
C23	H46	1.082035
C24	H47	1.081926
C24	C26	1.388168
C25	H48	1.081910
C25	C26	1.386459
C26	H49	1.081557

Total SCF energy

	Value	Units
Total Energy	-1132.67592524	Eh
Nuclear Repulsion	2179.89721961	Eh
Electronic Energy	-3312.57314485	Eh
One Electron Energy	-5868.35134909	Eh
Two Electron Energy	2555.77820424	Eh
Potential Energy	-2260.39410191	Eh
Kinetic Energy	1127.71817667	Eh
Virial Ratio	2.00439627
Dispersion correction	-0.023097220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.82572	-29.82782	0.99790
y	6.41979	-7.70537	-1.28558
z	-13.46626	12.24989	-1.21637
μ [Debye]			5.16434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67592524	Eh
Final Single Point Energy	-1132.69902246
Nuclear Repulsion	2179.89721961	Eh
Dispersion correction	-0.023097220	Eh

Report data

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