Fenpropathrin_CONF264_water

Title:	Fenpropathrin_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459551
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_CONF264_water
O	0.352792	2.245957	-0.325687
O	1.727258	0.492091	-0.478129
O	-1.862687	-2.926278	1.175686
N	-2.511648	3.091135	-1.713461
C	3.825562	2.243466	1.031852
C	3.911508	2.820972	-0.343577
C	2.538526	2.622626	0.308288
C	4.190849	0.799670	1.293191
C	4.162613	3.104512	2.230741
C	4.338924	4.258699	-0.537297
C	4.329002	1.967606	-1.517886
C	1.560692	1.653204	-0.193168
C	-0.717697	1.431251	-0.786124
C	-1.307856	0.590933	0.320936
C	-1.713110	2.372522	-1.302745
C	-1.322571	-0.789488	0.194827
C	-1.807948	1.204564	1.464827
C	-1.863868	-1.557986	1.218653
C	-2.328156	0.423307	2.482621
C	-2.366781	-0.958790	2.362592
C	-2.198361	-3.581541	0.016600
C	-1.541355	-4.777396	-0.236602
C	-3.187404	-3.118426	-0.842094
C	-1.880826	-5.517710	-1.359754
C	-3.507536	-3.864832	-1.967690
C	-2.859423	-5.063524	-2.233301
H	2.080172	3.542649	0.653184
H	4.083380	0.136273	0.441340
H	5.234634	0.752411	1.610226
H	3.587925	0.393957	2.107393
H	5.244089	3.162189	2.368783
H	3.780235	4.120737	2.157200
H	3.739563	2.665569	3.136191
H	3.986842	4.630120	-1.501303
H	3.956430	4.931206	0.227725
H	5.428232	4.334848	-0.534562
H	5.416258	1.990377	-1.614770
H	4.030851	0.925495	-1.454461
H	3.912270	2.371687	-2.442214
H	-0.407189	0.797149	-1.622374
H	-0.915041	-1.256665	-0.693648
H	-1.796268	2.283065	1.562988
H	-2.721003	0.891244	3.375040
H	-2.782126	-1.568906	3.154337
H	-0.775392	-5.127424	0.443741
H	-3.712128	-2.192799	-0.641968
H	-1.369426	-6.451543	-1.553145
H	-4.277132	-3.503966	-2.637358
H	-3.117927	-5.640331	-3.111075

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	C13	1.421863
O1	C12	1.352013
O2	C12	1.207117
O3	C21	1.373145
O3	C18	1.368967
N4	C15	1.150111
C5	C8	1.512045
C5	C7	1.524391
C5	C9	1.514047
C5	C6	1.494224
C6	C7	1.532759
C6	C10	1.512373
C6	C11	1.510476
C7	H27	1.084197
C7	C12	1.465400
C8	H28	1.085032
C8	H29	1.091894
C8	H30	1.091350
C9	H32	1.088271
C9	H31	1.091775
C9	H33	1.091550
C10	H34	1.091432
C10	H36	1.091970
C10	H35	1.088038
C11	H39	1.091480
C11	H38	1.085777
C11	H37	1.091802
C13	H40	1.094447
C13	C14	1.509968
C13	C15	1.464150
C14	C16	1.386248
C14	C17	1.391086
C16	C18	1.389896
C16	H41	1.083385
C17	C19	1.384516
C17	H42	1.083022
C18	C20	1.385840
C19	H43	1.081529
C19	C20	1.387837
C20	H44	1.082411
C21	C23	1.389258
C21	C22	1.387745
C22	H45	1.082629
C22	C24	1.387363
C23	H46	1.082668
C23	C25	1.388010
C24	C26	1.388172
C24	H47	1.082116
C25	C26	1.388331
C25	H48	1.082108
C26	H49	1.081674

Solvation input


CPCM Dielectric	-0.03305357Eh
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	-1132.68447643	Eh
Nuclear Repulsion	2209.76283840	Eh
Electronic Energy	-3342.44731483	Eh
One Electron Energy	-5928.65808531	Eh
Two Electron Energy	2586.21077048	Eh
Potential Energy	-2260.33628331	Eh
Kinetic Energy	1127.65180688	Eh
Virial Ratio	2.00446296
Dispersion correction	-0.023454806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31921	-29.00732	1.31189
y	10.97193	-11.03312	-0.06119
z	2.92527	-2.28172	0.64355
μ [Debye]			3.71743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68447643	Eh
Final Single Point Energy	-1132.70793123
CPCM Dielectric	-0.03305357	Eh
Nuclear Repulsion	2209.7628384	Eh
Dispersion correction	-0.023454806	Eh

Report data

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