Fenpropathrin_CONF382_water

Title:	Fenpropathrin_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459577
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_CONF382_water
O	0.326575	2.716392	0.091520
O	1.362132	1.442302	-1.418286
O	-1.959847	-2.598973	-0.883066
N	-2.790919	3.544944	0.781989
C	3.929212	2.206858	0.264780
C	3.888735	3.223360	-0.828792
C	2.621507	2.953046	-0.021502
C	4.059348	0.734932	-0.050493
C	4.587474	2.535231	1.587044
C	4.508361	4.587314	-0.611001
C	3.998893	2.809472	-2.277948
C	1.433711	2.279314	-0.551890
C	-0.892370	2.075231	-0.249560
C	-0.981027	0.670934	0.303013
C	-1.941749	2.910493	0.335642
C	-1.447660	-0.348857	-0.509741
C	-0.607296	0.414905	1.617089
C	-1.533947	-1.641293	-0.007261
C	-0.685391	-0.881508	2.098889
C	-1.140831	-1.917991	1.295714
C	-2.562083	-3.746333	-0.423100
C	-3.599075	-3.708313	0.500611
C	-2.137850	-4.948498	-0.968485
C	-4.203720	-4.896065	0.885251
C	-2.762686	-6.127716	-0.585733
C	-3.790336	-6.107915	0.346641
H	2.381968	3.718694	0.707611
H	3.633929	0.431017	-1.001360
H	5.116825	0.463527	-0.066766
H	3.584006	0.137189	0.729384
H	4.208783	1.874094	2.368435
H	5.666456	2.381772	1.523191
H	4.414438	3.557572	1.916450
H	4.086523	5.307546	-1.314249
H	4.346461	4.980826	0.390262
H	5.585164	4.549568	-0.786760
H	5.051135	2.807386	-2.569591
H	3.597279	1.827964	-2.506968
H	3.488924	3.532187	-2.917496
H	-1.051535	2.067472	-1.332819
H	-1.739298	-0.147158	-1.533538
H	-0.253659	1.211100	2.259512
H	-0.384514	-1.095660	3.115539
H	-1.180767	-2.924343	1.690995
H	-3.936456	-2.767167	0.916409
H	-1.331022	-4.960191	-1.690489
H	-5.009466	-4.869462	1.607114
H	-2.434909	-7.065553	-1.014532
H	-4.270145	-7.029301	0.648098

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	1.353057
O1	C13	1.418890
O2	C12	1.206795
O3	C18	1.365861
O3	C21	1.375024
N4	C15	1.150149
C5	C9	1.513116
C5	C8	1.510926
C5	C7	1.532595
C5	C6	1.493591
C6	C11	1.511122
C6	C7	1.526648
C6	C10	1.513849
C7	H27	1.084067
C7	C12	1.464952
C8	H28	1.085124
C8	H29	1.091871
C8	H30	1.091538
C9	H31	1.091367
C9	H32	1.091709
C9	H33	1.087948
C10	H36	1.091705
C10	H35	1.087930
C10	H34	1.091439
C11	H37	1.091913
C11	H39	1.091516
C11	H38	1.084943
C13	C14	1.511703
C13	H40	1.094917
C13	C15	1.463325
C14	C17	1.389972
C14	C16	1.385023
C16	H41	1.083465
C16	C18	1.389360
C17	C19	1.385250
C17	H42	1.082448
C18	C20	1.388829
C19	H43	1.081649
C19	C20	1.388097
C20	H44	1.081936
C21	C22	1.389259
C21	C23	1.386585
C22	C24	1.387191
C22	H45	1.082806
C23	H46	1.082773
C23	C25	1.388335
C24	H47	1.082137
C24	C26	1.389089
C25	H48	1.082056
C25	C26	1.387724
C26	H49	1.081686

Solvation input


CPCM Dielectric	-0.03386079Eh
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	-1132.68416928	Eh
Nuclear Repulsion	2191.71468695	Eh
Electronic Energy	-3324.39885623	Eh
One Electron Energy	-5892.63270728	Eh
Two Electron Energy	2568.23385105	Eh
Potential Energy	-2260.33824673	Eh
Kinetic Energy	1127.65407745	Eh
Virial Ratio	2.00446067
Dispersion correction	-0.023589891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51796	-29.79581	1.72214
y	7.56845	-8.48693	-0.91848
z	0.88126	-0.25161	0.62965
μ [Debye]			5.21276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68416928	Eh
Final Single Point Energy	-1132.70775917
CPCM Dielectric	-0.03386079	Eh
Nuclear Repulsion	2191.71468695	Eh
Dispersion correction	-0.023589891	Eh

Report data

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