Fenpropathrin_CONF125_gas

Title:	Fenpropathrin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459325
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF125_gas
O	0.155789	2.557838	0.655043
O	0.657634	2.190735	-1.488465
O	-1.904689	-2.002359	1.250618
N	-2.407183	3.844983	2.298028
C	3.123281	0.692060	-0.148138
C	3.638397	2.032820	-0.572947
C	2.343564	1.956222	0.218867
C	2.563566	-0.278915	-1.163395
C	3.769933	-0.046769	1.003654
C	4.808909	2.656894	0.159421
C	3.647049	2.433538	-2.031687
C	1.012600	2.235344	-0.342930
C	-1.200938	2.706302	0.278645
C	-1.852310	1.380960	-0.046648
C	-1.861115	3.343254	1.421030
C	-1.585532	0.271132	0.744409
C	-2.698016	1.273382	-1.137659
C	-2.168068	-0.945201	0.432068
C	-3.290879	0.053694	-1.430026
C	-3.029265	-1.061085	-0.653315
C	-1.483199	-3.183771	0.713962
C	-1.814029	-4.339471	1.408754
C	-0.716364	-3.253098	-0.442962
C	-1.374156	-5.567407	0.942781
C	-0.290802	-4.491280	-0.901001
C	-0.615507	-5.651952	-0.215817
H	2.425625	2.242518	1.261844
H	3.374894	-0.876108	-1.583822
H	1.871137	-0.968759	-0.676264
H	2.031689	0.186262	-1.986965
H	4.102496	0.604487	1.809065
H	3.066717	-0.760584	1.435557
H	4.637497	-0.610667	0.655154
H	5.753871	2.258276	-0.214084
H	4.819410	3.735481	-0.004562
H	4.785430	2.498182	1.235570
H	4.595243	2.131039	-2.480361
H	2.845693	2.006692	-2.623849
H	3.574456	3.518218	-2.124639
H	-1.296901	3.378075	-0.581485
H	-0.926472	0.337417	1.600978
H	-2.887969	2.133866	-1.765941
H	-3.956366	-0.031633	-2.278311
H	-3.487735	-2.013274	-0.886847
H	-2.410154	-4.267049	2.308793
H	-0.449293	-2.354903	-0.985032
H	-1.634104	-6.465387	1.487501
H	0.306007	-4.542688	-1.802072
H	-0.279333	-6.613078	-0.579744

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	1.354281
O1	C13	1.415777
O2	C12	1.200101
O3	C18	1.362709
O3	C21	1.364327
N4	C15	1.148498
C5	C6	1.497813
C5	C9	1.513490
C5	C7	1.529953
C5	C8	1.512224
C6	C11	1.512803
C6	C10	1.515233
C6	C7	1.519681
C7	H27	1.084666
C7	C12	1.471391
C8	H28	1.091628
C8	H29	1.092080
C8	H30	1.085150
C9	H31	1.087851
C9	H33	1.091834
C9	H32	1.091139
C10	H34	1.091492
C10	H36	1.088043
C10	H35	1.091032
C11	H39	1.091073
C11	H37	1.091735
C11	H38	1.083986
C13	C14	1.512162
C13	C15	1.465123
C13	H40	1.095587
C14	C16	1.388762
C14	C17	1.384593
C16	C18	1.384331
C16	H41	1.082804
C17	H42	1.082244
C17	C19	1.387301
C18	C20	1.390376
C19	H43	1.081546
C19	C20	1.383638
C20	H44	1.082310
C21	C22	1.388462
C21	C23	1.389718
C22	C24	1.385080
C22	H45	1.081980
C23	H46	1.082553
C23	C25	1.387082
C24	H47	1.081971
C24	C26	1.387460
C25	C26	1.386387
C25	H48	1.082013
C26	H49	1.081304

Total SCF energy

	Value	Units
Total Energy	-1132.67382551	Eh
Nuclear Repulsion	2268.81721800	Eh
Electronic Energy	-3401.49104350	Eh
One Electron Energy	-6046.00987348	Eh
Two Electron Energy	2644.51882997	Eh
Potential Energy	-2260.40221541	Eh
Kinetic Energy	1127.72838990	Eh
Virial Ratio	2.00438531
Dispersion correction	-0.025058447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.47731	-28.37627	1.10104
y	-4.12277	3.00527	-1.11750
z	-8.76499	7.70798	-1.05701
μ [Debye]			4.80820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67382551	Eh
Final Single Point Energy	-1132.69888395
Nuclear Repulsion	2268.817218	Eh
Dispersion correction	-0.025058447	Eh

Report data

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