Fenpropathrin_CONF59_gas

Title:	Fenpropathrin_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419741
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_CONF59_gas
O	0.323116	2.019986	-0.180209
O	0.456111	1.385677	-2.312048
O	-2.478156	-2.008370	0.907503
N	-1.586362	4.129003	1.507858
C	3.334780	1.543825	0.051099
C	2.783475	0.171936	0.292458
C	2.322269	0.962807	-0.930272
C	2.990355	2.691546	0.974868
C	4.739437	1.708588	-0.492829
C	3.630830	-1.047563	-0.006007
C	1.867118	-0.103904	1.462793
C	0.964562	1.456322	-1.227175
C	-0.996492	2.467352	-0.421580
C	-2.004794	1.339319	-0.453208
C	-1.308160	3.393954	0.670425
C	-1.773179	0.182034	0.269139
C	-3.173563	1.481228	-1.188281
C	-2.697359	-0.851265	0.219747
C	-4.108880	0.459739	-1.194670
C	-3.871593	-0.718537	-0.502700
C	-1.314800	-2.689872	0.697074
C	-0.630556	-2.655890	-0.513104
C	-0.847549	-3.470997	1.746140
C	0.522023	-3.412717	-0.662221
C	0.303146	-4.224448	1.579185
C	0.996674	-4.197905	0.377542
H	2.763254	0.612981	-1.857371
H	2.031280	2.609905	1.473734
H	3.754429	2.763683	1.751452
H	2.994920	3.636418	0.429154
H	5.473896	1.630888	0.311224
H	5.001097	0.974380	-1.251763
H	4.852393	2.694400	-0.946817
H	4.310523	-1.252786	0.823598
H	2.991829	-1.922870	-0.130854
H	4.230795	-0.950266	-0.908439
H	2.467673	-0.366269	2.335904
H	1.231148	0.727517	1.749696
H	1.227765	-0.962140	1.244634
H	-1.051406	3.025093	-1.362932
H	-0.876005	0.064996	0.861996
H	-3.353320	2.383966	-1.758330
H	-5.020827	0.569448	-1.765567
H	-4.584001	-1.532329	-0.525432
H	-0.987055	-2.052107	-1.337384
H	-1.391573	-3.487847	2.681310
H	1.047750	-3.386528	-1.607717
H	0.661021	-4.833795	2.398519
H	1.894691	-4.787279	0.251261

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	C13	1.414129
O1	C12	1.351040
O2	C12	1.200193
O3	C21	1.364596
O3	C18	1.363800
N4	C15	1.148472
C5	C8	1.513024
C5	C9	1.515277
C5	C7	1.525074
C5	C6	1.498089
C6	C11	1.511781
C6	C10	1.514685
C6	C7	1.527500
C7	C12	1.474814
C7	H27	1.084601
C8	H30	1.091150
C8	H28	1.084139
C8	H29	1.091831
C9	H33	1.091187
C9	H32	1.087892
C9	H31	1.091773
C10	H35	1.090904
C10	H36	1.088030
C10	H34	1.091945
C11	H38	1.085372
C11	H37	1.091707
C11	H39	1.092215
C13	C15	1.465675
C13	C14	1.513318
C13	H40	1.095552
C14	C16	1.383741
C14	C17	1.387981
C16	C18	1.387175
C16	H41	1.081711
C17	H42	1.082684
C17	C19	1.385027
C18	C20	1.385053
C19	H43	1.081484
C19	C20	1.386889
C20	H44	1.081804
C21	C23	1.388891
C21	C22	1.390638
C22	H45	1.082166
C22	C24	1.386889
C23	C25	1.385518
C23	H46	1.082030
C24	H47	1.082145
C24	C26	1.386694
C25	H48	1.081983
C25	C26	1.387671
C26	H49	1.081547

Total SCF energy

	Value	Units
Total Energy	-1132.67022435	Eh
Nuclear Repulsion	2358.85668746	Eh
Electronic Energy	-3491.52691181	Eh
One Electron Energy	-6225.90204086	Eh
Two Electron Energy	2734.37512906	Eh
Potential Energy	-2260.39928504	Eh
Kinetic Energy	1127.72906069	Eh
Virial Ratio	2.00438152
Dispersion correction	-0.029245804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.72421	-26.83313	0.89109
y	-4.18391	3.13114	-1.05277
z	2.19517	-2.61945	-0.42427
μ [Debye]			3.66791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67022435	Eh
Final Single Point Energy	-1132.69947015
Nuclear Repulsion	2358.85668746	Eh
Dispersion correction	-0.029245804	Eh

Report data

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