Fenpropathrin_CONF160_water

Title:	Fenpropathrin_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459516
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_CONF160_water
O	0.154178	2.587448	0.473708
O	1.066352	0.554585	0.505515
O	-2.952551	-2.264974	-0.694026
N	-0.843861	0.942190	3.272265
C	3.781027	1.983067	-0.102596
C	3.161151	1.922798	-1.460098
C	2.337447	2.448404	-0.278308
C	4.110626	0.718725	0.657641
C	4.773861	3.078473	0.223361
C	3.524003	2.952709	-2.507338
C	2.822009	0.597112	-2.100490
C	1.179466	1.730203	0.256890
C	-1.078746	2.033009	0.906422
C	-1.710156	1.138424	-0.139013
C	-0.924854	1.390603	2.216161
C	-2.043613	-0.181141	0.123713
C	-1.942580	1.685544	-1.396426
C	-2.581958	-0.963657	-0.890071
C	-2.496742	0.897129	-2.392159
C	-2.809029	-0.431961	-2.150742
C	-2.259186	-3.078131	0.168703
C	-0.874541	-3.039009	0.290045
C	-3.008078	-4.004248	0.881655
C	-0.247538	-3.933586	1.146109
C	-2.365027	-4.901944	1.721770
C	-0.984148	-4.867045	1.863657
H	2.205513	3.524764	-0.277224
H	3.486990	-0.136772	0.419385
H	5.144103	0.435885	0.443999
H	4.038995	0.891786	1.733408
H	5.765388	2.818702	-0.152604
H	4.503632	4.047287	-0.191816
H	4.854694	3.201004	1.304910
H	2.740695	3.009424	-3.265422
H	3.657612	3.954244	-2.104016
H	4.449653	2.670051	-3.013125
H	1.988803	0.715567	-2.796337
H	3.679688	0.245759	-2.677905
H	2.556115	-0.191763	-1.403631
H	-1.721810	2.901264	1.069451
H	-1.877779	-0.606075	1.105666
H	-1.694045	2.718821	-1.601425
H	-2.680630	1.317494	-3.371690
H	-3.231110	-1.051443	-2.931644
H	-0.282230	-2.323898	-0.267429
H	-4.085469	-4.025272	0.772584
H	0.829831	-3.899780	1.245081
H	-2.951547	-5.625964	2.272433
H	-0.485598	-5.562890	2.525100

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	1.353918
O1	C13	1.419417
O2	C12	1.206933
O3	C21	1.373419
O3	C18	1.367186
N4	C15	1.150213
C5	C9	1.513896
C5	C7	1.526871
C5	C6	1.493550
C5	C8	1.511673
C6	C11	1.510815
C6	C10	1.512974
C6	C7	1.533420
C7	H27	1.084416
C7	C12	1.463957
C8	H28	1.085156
C8	H30	1.091950
C8	H29	1.092573
C9	H33	1.091465
C9	H31	1.091768
C9	H32	1.088116
C10	H35	1.087930
C10	H36	1.092037
C10	H34	1.091549
C11	H38	1.092003
C11	H37	1.092001
C11	H39	1.085650
C13	C14	1.513901
C13	C15	1.466896
C13	H40	1.092692
C14	C16	1.386171
C14	C17	1.390845
C16	H41	1.082729
C16	C18	1.389210
C17	C19	1.385705
C17	H42	1.082338
C18	C20	1.386922
C19	H43	1.081667
C19	C20	1.386465
C20	H44	1.082459
C21	C22	1.390502
C21	C23	1.388104
C22	C24	1.387893
C22	H45	1.083048
C23	H46	1.083102
C23	C25	1.387503
C24	H47	1.082433
C24	C26	1.388818
C25	C26	1.388588
C25	H48	1.082331
C26	H49	1.081785

Solvation input


CPCM Dielectric	-0.03498536Eh
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	-1132.68266030	Eh
Nuclear Repulsion	2286.10150543	Eh
Electronic Energy	-3418.78416572	Eh
One Electron Energy	-6082.19739574	Eh
Two Electron Energy	2663.41323002	Eh
Potential Energy	-2260.32415244	Eh
Kinetic Energy	1127.64149215	Eh
Virial Ratio	2.00447054
Dispersion correction	-0.025105552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20067	-28.44841	0.75226
y	8.33938	-6.67240	1.66698
z	-10.67151	8.62683	-2.04468
μ [Debye]			6.97279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6826603	Eh
Final Single Point Energy	-1132.70776585
CPCM Dielectric	-0.03498536	Eh
Nuclear Repulsion	2286.10150543	Eh
Dispersion correction	-0.025105552	Eh

Report data

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