Fenpropathrin_CONF97_water

Title:	Fenpropathrin_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412677
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_CONF97_water
O	0.146405	2.752049	0.462399
O	0.660778	2.132186	-1.619490
O	-1.499998	-1.899862	1.264829
N	-2.441905	4.022252	2.050668
C	2.980340	0.679774	0.044481
C	3.615555	1.851122	-0.637549
C	2.322189	2.063890	0.129060
C	2.325440	-0.424866	-0.752187
C	3.552878	0.144607	1.337823
C	4.836133	2.499170	-0.018376
C	3.671410	1.941243	-2.146236
C	1.012120	2.306650	-0.478749
C	-1.218315	2.807011	0.086462
C	-1.817410	1.432901	-0.119957
C	-1.888776	3.486820	1.196228
C	-1.389526	0.367515	0.662089
C	-2.783712	1.247462	-1.096447
C	-1.932747	-0.888788	0.449078
C	-3.331732	-0.014234	-1.283450
C	-2.911013	-1.089687	-0.518206
C	-1.245200	-3.136560	0.720553
C	-0.557369	-3.281115	-0.478233
C	-1.652660	-4.245940	1.446176
C	-0.286160	-4.557231	-0.950509
C	-1.364550	-5.516145	0.966230
C	-0.687216	-5.677930	-0.234355
H	2.433165	2.542785	1.095839
H	3.066628	-1.192206	-0.984207
H	1.541746	-0.900668	-0.158640
H	1.878587	-0.112586	-1.691516
H	2.788861	-0.410835	1.884893
H	4.374883	-0.544565	1.133074
H	3.926845	0.920720	2.002166
H	5.734333	1.922158	-0.247073
H	4.976565	3.501114	-0.428265
H	4.771388	2.601122	1.063169
H	4.633658	1.554408	-2.487343
H	2.898663	1.386512	-2.668436
H	3.609524	2.981834	-2.469177
H	-1.367828	3.419857	-0.808652
H	-0.633760	0.494871	1.427594
H	-3.104039	2.078884	-1.711157
H	-4.090314	-0.164932	-2.039529
H	-3.341938	-2.070254	-0.675164
H	-0.229810	-2.414335	-1.039239
H	-2.186303	-4.116164	2.379140
H	0.248405	-4.672284	-1.884300
H	-1.681201	-6.381847	1.532982
H	-0.471057	-6.669449	-0.608949

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	1.354106
O1	C13	1.416619
O2	C12	1.206304
O3	C18	1.369303
O3	C21	1.374984
N4	C15	1.150090
C5	C6	1.496903
C5	C9	1.512262
C5	C8	1.511226
C5	C7	1.534957
C6	C11	1.512408
C6	C10	1.514316
C6	C7	1.518471
C7	H27	1.084582
C7	C12	1.464461
C8	H29	1.092182
C8	H30	1.086064
C8	H28	1.091789
C9	H33	1.087913
C9	H32	1.092050
C9	H31	1.091569
C10	H34	1.091791
C10	H36	1.088267
C10	H35	1.091614
C11	H39	1.091307
C11	H38	1.085153
C11	H37	1.091749
C13	C14	1.513176
C13	C15	1.463980
C13	H40	1.095063
C14	C16	1.389146
C14	C17	1.386239
C16	C18	1.385193
C16	H41	1.083236
C17	H42	1.082470
C17	C19	1.388227
C18	C20	1.390325
C19	H43	1.081578
C19	C20	1.385353
C20	H44	1.082517
C21	C23	1.386822
C21	C22	1.389639
C22	H45	1.083204
C22	C24	1.387469
C23	C25	1.388084
C23	H46	1.082607
C24	C26	1.389132
C24	H47	1.082110
C25	H48	1.082089
C25	C26	1.387934
C26	H49	1.081737

Solvation input


CPCM Dielectric	-0.03412472Eh
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	-1132.68325517	Eh
Nuclear Repulsion	2284.54118966	Eh
Electronic Energy	-3417.22444483	Eh
One Electron Energy	-6077.95227935	Eh
Two Electron Energy	2660.72783452	Eh
Potential Energy	-2260.33949365	Eh
Kinetic Energy	1127.65623848	Eh
Virial Ratio	2.00445793
Dispersion correction	-0.026172503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.92867	-26.61973	1.30893
y	-5.89561	4.37313	-1.52247
z	-7.09138	5.94250	-1.14887
μ [Debye]			5.87983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68325517	Eh
Final Single Point Energy	-1132.70942767
CPCM Dielectric	-0.03412472	Eh
Nuclear Repulsion	2284.54118966	Eh
Dispersion correction	-0.026172503	Eh

Report data

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