Fenpropathrin_CONF715_water

Title:	Fenpropathrin_CONF715_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459657
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_CONF715_water
O	0.363559	1.851060	0.386139
O	0.357402	2.969525	-1.538665
O	-2.621820	-2.398479	-0.712558
N	-1.532374	1.758524	3.073221
C	3.405718	1.914168	0.337772
C	3.091674	0.721688	-0.508438
C	2.403236	2.055743	-0.806769
C	2.982848	1.978553	1.788161
C	4.707509	2.660971	0.135372
C	4.076354	0.258300	-1.560834
C	2.315236	-0.453069	0.042334
C	0.966004	2.334825	-0.706867
C	-1.029304	2.101174	0.530636
C	-1.872559	1.172563	-0.309475
C	-1.296186	1.906179	1.957382
C	-1.802910	-0.201844	-0.096212
C	-2.699169	1.699769	-1.289004
C	-2.578143	-1.044842	-0.879187
C	-3.470425	0.841850	-2.062039
C	-3.410517	-0.525859	-1.866826
C	-1.607142	-3.050810	-0.047993
C	-1.939329	-3.801527	1.068522
C	-0.303516	-3.010565	-0.522304
C	-0.948979	-4.528263	1.716126
C	0.678940	-3.730328	0.141736
C	0.360820	-4.491891	1.259295
H	2.805162	2.561970	-1.677658
H	2.125579	1.366910	2.048769
H	3.815114	1.644964	2.411230
H	2.757699	3.006880	2.075852
H	4.628473	3.667755	0.549778
H	5.523752	2.155607	0.655321
H	4.991731	2.764769	-0.909820
H	3.564499	-0.341559	-2.315637
H	4.573263	1.075598	-2.079068
H	4.847189	-0.370580	-1.110613
H	1.645882	-0.223694	0.865080
H	1.720501	-0.911453	-0.749227
H	3.016986	-1.209307	0.400047
H	-1.270464	3.143108	0.297867
H	-1.162553	-0.600775	0.682111
H	-2.745297	2.769298	-1.446643
H	-4.118304	1.242418	-2.829887
H	-4.010219	-1.195560	-2.469898
H	-2.962014	-3.823873	1.422551
H	-0.055620	-2.427678	-1.400670
H	-1.206135	-5.121068	2.583961
H	1.697125	-3.699192	-0.223119
H	1.130141	-5.057113	1.768054

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	1.338518
O1	C13	1.422499
O2	C12	1.210425
O3	C21	1.377227
O3	C18	1.364553
N4	C15	1.150080
C5	C8	1.512148
C5	C9	1.514378
C5	C7	1.528067
C5	C6	1.495561
C6	C10	1.513889
C6	C11	1.512038
C6	C7	1.530572
C7	H27	1.084554
C7	C12	1.467482
C8	H28	1.084866
C8	H29	1.091862
C8	H30	1.091290
C9	H33	1.088110
C9	H31	1.091601
C9	H32	1.091784
C10	H35	1.087870
C10	H36	1.091960
C10	H34	1.091583
C11	H37	1.085154
C11	H39	1.091928
C11	H38	1.091052
C13	C14	1.509697
C13	C15	1.464532
C13	H40	1.094516
C14	C16	1.392597
C14	C17	1.385896
C16	H41	1.083969
C16	C18	1.387329
C17	H42	1.082068
C17	C19	1.388684
C18	C20	1.391984
C19	C20	1.382868
C19	H43	1.081569
C20	H44	1.082515
C21	C23	1.387815
C21	C22	1.385832
C22	H45	1.082460
C22	C24	1.388643
C23	H46	1.082930
C23	C25	1.387165
C24	H47	1.081982
C24	C26	1.387657
C25	H48	1.082030
C25	C26	1.389286
C26	H49	1.081742

Solvation input


CPCM Dielectric	-0.03495678Eh
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	-1132.68158633	Eh
Nuclear Repulsion	2317.00981371	Eh
Electronic Energy	-3449.69140004	Eh
One Electron Energy	-6142.68573221	Eh
Two Electron Energy	2692.99433216	Eh
Potential Energy	-2260.33932854	Eh
Kinetic Energy	1127.65774220	Eh
Virial Ratio	2.00445511
Dispersion correction	-0.027334839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.08809	-27.56781	1.52028
y	0.34874	-0.98353	-0.63479
z	-0.85151	0.09085	-0.76066
μ [Debye]			4.61237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68158633	Eh
Final Single Point Energy	-1132.70892117
CPCM Dielectric	-0.03495678	Eh
Nuclear Repulsion	2317.00981371	Eh
Dispersion correction	-0.027334839	Eh

Report data

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