Fenpropathrin_CONF600_water

Title:	Fenpropathrin_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459618
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_CONF600_water
O	0.224535	1.599286	0.028584
O	1.543364	2.075703	-1.705961
O	-3.290891	-2.635105	0.400448
N	-1.645019	3.745397	-1.801807
C	3.791452	1.193017	0.389636
C	3.771565	2.687477	0.408866
C	2.454355	1.930109	0.524787
C	4.121414	0.435548	-0.875184
C	4.234289	0.421652	1.613301
C	4.193508	3.429710	1.659365
C	4.116072	3.486695	-0.827262
C	1.426504	1.892959	-0.518031
C	-0.872265	1.428541	-0.860095
C	-1.969302	0.750202	-0.082135
C	-1.296034	2.731522	-1.384903
C	-2.125889	-0.619565	-0.241458
C	-2.756953	1.453522	0.820838
C	-3.067835	-1.292446	0.525842
C	-3.707964	0.770892	1.563679
C	-3.863286	-0.600202	1.428179
C	-2.246579	-3.472767	0.081749
C	-2.473235	-4.434953	-0.890316
C	-1.027432	-3.400424	0.744193
C	-1.464064	-5.335324	-1.203957
C	-0.024096	-4.298208	0.411179
C	-0.235476	-5.266563	-0.562259
H	2.036481	1.899429	1.524896
H	5.200012	0.275990	-0.930756
H	3.648511	-0.548023	-0.858125
H	3.819574	0.926370	-1.795467
H	3.917365	0.875567	2.549845
H	3.826379	-0.590370	1.587917
H	5.322689	0.336223	1.634818
H	3.837213	2.969282	2.578706
H	5.281857	3.494452	1.716903
H	3.804560	4.449308	1.636848
H	3.941468	2.976543	-1.768758
H	3.552790	4.421180	-0.847262
H	5.175369	3.749054	-0.793942
H	-0.588760	0.810578	-1.717222
H	-1.512417	-1.148731	-0.960478
H	-2.635111	2.521789	0.949394
H	-4.329620	1.308422	2.266822
H	-4.600057	-1.131332	2.017098
H	-3.430867	-4.482138	-1.392918
H	-0.857150	-2.655745	1.511567
H	-1.641044	-6.087822	-1.961038
H	0.927877	-4.240671	0.922318
H	0.551488	-5.963946	-0.815995

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	1.352687
O1	C13	1.421926
O2	C12	1.207572
O3	C21	1.376166
O3	C18	1.366825
N4	C15	1.150453
C5	C9	1.512767
C5	C8	1.510763
C5	C6	1.494716
C5	C7	1.532775
C6	C7	1.523839
C6	C10	1.514164
C6	C11	1.511769
C7	H27	1.084333
C7	C12	1.464694
C8	H30	1.085787
C8	H28	1.091751
C8	H29	1.091485
C9	H31	1.087931
C9	H33	1.091960
C9	H32	1.091432
C10	H34	1.088176
C10	H35	1.091790
C10	H36	1.091498
C11	H37	1.084968
C11	H39	1.091812
C11	H38	1.091306
C13	C14	1.506272
C13	C15	1.467230
C13	H40	1.094038
C14	C17	1.389393
C14	C16	1.387863
C16	H41	1.083215
C16	C18	1.388805
C17	C19	1.386441
C17	H42	1.082851
C18	C20	1.387860
C19	H43	1.081575
C19	C20	1.386501
C20	H44	1.082477
C21	C23	1.389383
C21	C22	1.386393
C22	H45	1.082541
C22	C24	1.388332
C23	H46	1.082777
C23	C25	1.386938
C24	C26	1.387780
C24	H47	1.082011
C25	C26	1.389235
C25	H48	1.082047
C26	H49	1.081683

Solvation input


CPCM Dielectric	-0.03536340Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68546970	Eh
Nuclear Repulsion	2214.94377598	Eh
Electronic Energy	-3347.62924568	Eh
One Electron Energy	-5938.53303334	Eh
Two Electron Energy	2590.90378767	Eh
Potential Energy	-2260.33557279	Eh
Kinetic Energy	1127.65010309	Eh
Virial Ratio	2.00446536
Dispersion correction	-0.023102871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.04537	-31.72298	1.32239
y	3.94840	-5.92246	-1.97406
z	6.95003	-5.16304	1.78699
μ [Debye]			7.55687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6854697	Eh
Final Single Point Energy	-1132.70857257
CPCM Dielectric	-0.0353634	Eh
Nuclear Repulsion	2214.94377598	Eh
Dispersion correction	-0.023102871	Eh

Report data

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