Fenpropathrin_CONF608_water

Title:	Fenpropathrin_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419557
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_CONF608_water
O	0.493392	2.160944	0.937227
O	1.832285	0.635392	0.019771
O	-2.296755	-2.775863	-1.061884
N	0.677585	-0.558983	2.973689
C	3.852664	3.002776	-0.405726
C	2.938994	3.140752	-1.578755
C	2.343325	2.986778	-0.175035
C	4.684868	1.757341	-0.204720
C	4.572612	4.220495	0.133066
C	2.729148	4.493037	-2.224009
C	2.802332	2.031713	-2.595076
C	1.591966	1.798978	0.230294
C	-0.408271	1.132935	1.298164
C	-1.078102	0.476786	0.106642
C	0.231141	0.174930	2.208605
C	-1.340483	-0.884615	0.089603
C	-1.486464	1.281616	-0.952245
C	-2.033206	-1.435680	-0.982192
C	-2.146833	0.709825	-2.028305
C	-2.433509	-0.646635	-2.048875
C	-2.609206	-3.481352	0.076522
C	-2.069435	-4.752765	0.201653
C	-3.474243	-2.977164	1.040030
C	-2.397655	-5.526481	1.306477
C	-3.782582	-3.756953	2.145238
C	-3.247615	-5.030986	2.285326
H	1.938036	3.903909	0.237236
H	4.269797	0.852282	-0.635558
H	5.667403	1.910308	-0.655409
H	4.842511	1.574628	0.859575
H	4.898779	4.039959	1.158838
H	5.463496	4.430021	-0.462361
H	3.959532	5.119314	0.142722
H	3.531618	4.704396	-2.933713
H	1.789588	4.501806	-2.779230
H	2.690226	5.313533	-1.510665
H	2.963835	1.031072	-2.206782
H	1.808400	2.053632	-3.045550
H	3.526018	2.189109	-3.397177
H	-1.174132	1.641279	1.890855
H	-1.011906	-1.521613	0.901592
H	-1.295625	2.346475	-0.948278
H	-2.458511	1.331562	-2.856814
H	-2.962321	-1.088362	-2.883510
H	-1.402031	-5.134582	-0.560379
H	-3.906443	-1.989832	0.937100
H	-1.976997	-6.518793	1.402579
H	-4.451819	-3.363340	2.898999
H	-3.493979	-5.633111	3.149554

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	1.355595
O1	C13	1.414240
O2	C12	1.206651
O3	C21	1.375249
O3	C18	1.368174
N4	C15	1.150345
C5	C7	1.526951
C5	C9	1.513757
C5	C6	1.493261
C5	C8	1.511316
C6	C7	1.532632
C6	C10	1.512965
C6	C11	1.510481
C7	H27	1.084138
C7	C12	1.462772
C8	H30	1.091311
C8	H29	1.091739
C8	H28	1.084913
C9	H32	1.091837
C9	H33	1.088042
C9	H31	1.091415
C10	H34	1.091930
C10	H36	1.087928
C10	H35	1.091385
C11	H39	1.091724
C11	H38	1.091471
C11	H37	1.085421
C13	C15	1.468170
C13	H40	1.093727
C13	C14	1.516222
C14	C17	1.391313
C14	C16	1.386559
C16	H41	1.083077
C16	C18	1.390066
C17	H42	1.081832
C17	C19	1.385979
C18	C20	1.385874
C19	C20	1.386575
C19	H43	1.081724
C20	H44	1.082303
C21	C23	1.389547
C21	C22	1.386904
C22	C24	1.388165
C22	H45	1.082546
C23	H46	1.082689
C23	C25	1.387310
C24	C26	1.387837
C24	H47	1.082068
C25	H48	1.082111
C25	C26	1.388875
C26	H49	1.081730

Solvation input


CPCM Dielectric	-0.03711607Eh
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	-1132.68310772	Eh
Nuclear Repulsion	2239.60824753	Eh
Electronic Energy	-3372.29135525	Eh
One Electron Energy	-5989.08603829	Eh
Two Electron Energy	2616.79468304	Eh
Potential Energy	-2260.33428839	Eh
Kinetic Energy	1127.65118067	Eh
Virial Ratio	2.00446231
Dispersion correction	-0.024469549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.77213	-22.55096	-0.77883
y	20.41562	-17.96595	2.44967
z	-10.81125	9.81547	-0.99578
μ [Debye]			7.00680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68310772	Eh
Final Single Point Energy	-1132.70757727
CPCM Dielectric	-0.03711607	Eh
Nuclear Repulsion	2239.60824753	Eh
Dispersion correction	-0.024469549	Eh

Report data

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