Fenpropathrin_CONF499_gas

Title:	Fenpropathrin_CONF499_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419766
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_CONF499_gas
O	0.260365	2.592632	0.223000
O	1.273188	1.497282	-1.442987
O	-2.013108	-2.352726	-0.994309
N	-2.505287	4.398581	0.166866
C	3.821087	1.609610	0.377907
C	3.852805	2.932016	-0.321512
C	2.561166	2.467045	0.346557
C	3.906450	0.320776	-0.408207
C	4.475030	1.455344	1.734861
C	4.533033	4.119316	0.325507
C	3.962576	3.001710	-1.827780
C	1.350559	2.110861	-0.412187
C	-1.004949	2.327242	-0.369916
C	-1.597940	1.044789	0.159924
C	-1.839708	3.489975	-0.058152
C	-1.542988	-0.095851	-0.625594
C	-2.145133	0.989684	1.436902
C	-2.056000	-1.294102	-0.143696
C	-2.650208	-0.209787	1.907073
C	-2.615737	-1.355790	1.126058
C	-2.013811	-3.628283	-0.501929
C	-2.961906	-4.512364	-0.991958
C	-1.062048	-4.049344	0.418144
C	-2.953916	-5.830405	-0.559828
C	-1.071580	-5.366007	0.849632
C	-2.015115	-6.261094	0.364974
H	2.332930	2.971054	1.279279
H	4.955594	0.051978	-0.546424
H	3.432559	-0.490334	0.147285
H	3.439225	0.354519	-1.385953
H	4.344589	2.319147	2.383505
H	4.054435	0.594771	2.257737
H	5.547484	1.282052	1.625579
H	5.606585	4.100430	0.127722
H	4.138892	5.049087	-0.087688
H	4.397046	4.165481	1.403993
H	3.456857	2.199464	-2.354078
H	3.545977	3.942328	-2.192132
H	5.015435	2.979286	-2.115551
H	-0.913515	2.268934	-1.458605
H	-1.100088	-0.066932	-1.612876
H	-2.193792	1.877126	2.054835
H	-3.089887	-0.257053	2.894248
H	-3.029653	-2.280951	1.504732
H	-3.692888	-4.166860	-1.711025
H	-0.317354	-3.356367	0.788675
H	-3.692079	-6.520829	-0.945885
H	-0.329335	-5.695542	1.564558
H	-2.014482	-7.288292	0.703418

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	1.350588
O1	C13	1.422322
O2	C12	1.202087
O3	C18	1.358700
O3	C21	1.367291
N4	C15	1.148561
C5	C9	1.514187
C5	C8	1.512070
C5	C7	1.524329
C5	C6	1.496312
C6	C11	1.511870
C6	C7	1.526711
C6	C10	1.513613
C7	H27	1.084475
C7	C12	1.472457
C8	H29	1.091349
C8	H28	1.091815
C8	H30	1.084170
C9	H31	1.088076
C9	H32	1.091277
C9	H33	1.091847
C10	H34	1.091783
C10	H36	1.088005
C10	H35	1.091124
C11	H39	1.091708
C11	H38	1.091361
C11	H37	1.084592
C13	C14	1.508991
C13	H40	1.094077
C13	C15	1.464912
C14	C17	1.390370
C14	C16	1.386044
C16	C18	1.389681
C16	H41	1.082461
C17	H42	1.082480
C17	C19	1.383796
C18	C20	1.389023
C19	H43	1.081696
C19	C20	1.387262
C20	H44	1.081963
C21	C22	1.385861
C21	C23	1.389129
C22	C24	1.387095
C22	H45	1.082019
C23	C25	1.385595
C23	H46	1.082626
C24	C26	1.386398
C24	H47	1.081947
C25	H48	1.081961
C25	C26	1.387924
C26	H49	1.081518

Total SCF energy

	Value	Units
Total Energy	-1132.67604665	Eh
Nuclear Repulsion	2197.64613007	Eh
Electronic Energy	-3330.32217672	Eh
One Electron Energy	-5903.83669240	Eh
Two Electron Energy	2573.51451569	Eh
Potential Energy	-2260.39872397	Eh
Kinetic Energy	1127.72267733	Eh
Virial Ratio	2.00439236
Dispersion correction	-0.023185326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61773	-30.48982	1.12791
y	3.05453	-4.42174	-1.36721
z	3.70282	-3.05964	0.64318
μ [Debye]			4.79257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67604665	Eh
Final Single Point Energy	-1132.69923197
Nuclear Repulsion	2197.64613007	Eh
Dispersion correction	-0.023185326	Eh

Report data

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