Fenpropathrin_CONF728_water

Title:	Fenpropathrin_CONF728_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459663
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_CONF728_water
O	0.535300	1.936574	0.458512
O	0.285859	3.276524	-1.301671
O	-1.915557	-2.412232	-1.160760
N	-1.180853	1.274022	3.187134
C	3.542937	1.974728	0.073048
C	3.131720	1.055084	-1.033670
C	2.436352	2.411689	-0.879630
C	3.283038	1.621625	1.520854
C	4.829492	2.765503	-0.050257
C	3.997673	0.908203	-2.265345
C	2.393959	-0.231271	-0.740876
C	1.004821	2.590065	-0.611580
C	-0.864642	2.015513	0.700338
C	-1.659570	1.119617	-0.219442
C	-1.027655	1.596529	2.093907
C	-1.401496	-0.246416	-0.232681
C	-2.626998	1.665078	-1.050869
C	-2.139283	-1.065166	-1.074482
C	-3.347743	0.833275	-1.896358
C	-3.113248	-0.531724	-1.909097
C	-1.607478	-3.125712	-0.026220
C	-2.290789	-2.933131	1.168073
C	-0.622143	-4.095699	-0.134052
C	-1.968423	-3.719387	2.264546
C	-0.319248	-4.883200	0.968347
C	-0.984591	-4.695428	2.171603
H	2.753224	3.139039	-1.619317
H	2.445163	0.954059	1.692956
H	4.171184	1.133167	1.926802
H	3.115038	2.524437	2.110652
H	5.002268	3.162852	-1.048502
H	4.813632	3.614393	0.635945
H	5.687069	2.144538	0.216154
H	4.435041	1.846398	-2.600572
H	4.813172	0.206694	-2.077657
H	3.407846	0.511065	-3.093586
H	3.116372	-1.045115	-0.651053
H	1.803694	-0.226423	0.169982
H	1.725369	-0.482828	-1.566338
H	-1.222868	3.046761	0.626903
H	-0.636108	-0.667589	0.409295
H	-2.819176	2.729932	-1.037599
H	-4.103835	1.250043	-2.547817
H	-3.679792	-1.183326	-2.561891
H	-3.067448	-2.183114	1.249026
H	-0.102324	-4.237177	-1.073029
H	-2.497790	-3.569152	3.196154
H	0.446974	-5.642477	0.883209
H	-0.741538	-5.307002	3.030050

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	1.338879
O1	C13	1.422866
O2	C12	1.210107
O3	C21	1.375190
O3	C18	1.368241
N4	C15	1.150055
C5	C9	1.515174
C5	C7	1.524159
C5	C8	1.512736
C5	C6	1.496552
C6	C11	1.511532
C6	C10	1.512770
C6	C7	1.532202
C7	H27	1.084704
C7	C12	1.467293
C8	H28	1.085034
C8	H29	1.091874
C8	H30	1.091401
C9	H32	1.091668
C9	H33	1.091792
C9	H31	1.088224
C10	H34	1.088061
C10	H36	1.091603
C10	H35	1.091962
C11	H37	1.091921
C11	H39	1.091641
C11	H38	1.085402
C13	C15	1.464293
C13	H40	1.094162
C13	C14	1.510144
C14	C16	1.390260
C14	C17	1.387341
C16	H41	1.084130
C16	C18	1.386835
C17	H42	1.082138
C17	C19	1.387884
C18	C20	1.389155
C19	C20	1.385053
C19	H43	1.081559
C20	H44	1.082450
C21	C22	1.389366
C21	C23	1.386862
C22	C24	1.387217
C22	H45	1.082718
C23	H46	1.082546
C23	C25	1.388232
C24	C26	1.388964
C24	H47	1.081986
C25	C26	1.387719
C25	H48	1.082056
C26	H49	1.081679

Solvation input


CPCM Dielectric	-0.03443660Eh
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	-1132.68115206	Eh
Nuclear Repulsion	2296.90808332	Eh
Electronic Energy	-3429.58923538	Eh
One Electron Energy	-6102.69640873	Eh
Two Electron Energy	2673.10717335	Eh
Potential Energy	-2260.33742551	Eh
Kinetic Energy	1127.65627345	Eh
Virial Ratio	2.00445604
Dispersion correction	-0.026291585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.88376	-25.90062	0.98314
y	1.37093	-1.75425	-0.38332
z	-3.19248	2.47218	-0.72030
μ [Debye]			3.24747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68115206	Eh
Final Single Point Energy	-1132.70744365
CPCM Dielectric	-0.0344366	Eh
Nuclear Repulsion	2296.90808332	Eh
Dispersion correction	-0.026291585	Eh

Report data

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