Fenpropathrin_CONF124_water

Title:	Fenpropathrin_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459501
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_CONF124_water
O	0.501540	1.665370	0.751616
O	0.705083	2.584767	-1.270586
O	-2.048948	-2.590055	-0.785804
N	-1.747008	1.696161	3.163755
C	3.474579	1.071218	-1.314815
C	3.805071	2.403900	-0.726418
C	2.619467	1.616555	-0.168427
C	2.912243	0.954525	-2.712596
C	4.315201	-0.139267	-0.971770
C	4.983833	2.542488	0.212747
C	3.597180	3.676499	-1.513632
C	1.221799	2.020537	-0.337164
C	-0.889676	1.948232	0.707146
C	-1.649074	1.003224	-0.194699
C	-1.351594	1.805027	2.089279
C	-1.480402	-0.367281	-0.037618
C	-2.501626	1.507399	-1.165391
C	-2.192318	-1.231832	-0.855786
C	-3.198917	0.628390	-1.982203
C	-3.053273	-0.740304	-1.829369
C	-1.863268	-3.205599	0.428825
C	-2.598235	-2.853446	1.554132
C	-0.950074	-4.248427	0.473503
C	-2.402006	-3.555433	2.734524
C	-0.774287	-4.949893	1.657931
C	-1.492771	-4.603501	2.793846
H	2.807939	1.144019	0.788880
H	3.735100	0.818382	-3.417283
H	2.270856	0.074706	-2.790591
H	2.337289	1.810801	-3.050658
H	4.644105	-0.160283	0.064975
H	3.746762	-1.053805	-1.149573
H	5.203525	-0.177429	-1.605566
H	5.095513	1.702286	0.894862
H	5.912450	2.640533	-0.353127
H	4.874618	3.441813	0.821292
H	3.394304	4.510044	-0.838879
H	4.515723	3.913997	-2.054320
H	2.793902	3.641462	-2.242576
H	-1.076729	2.985305	0.410182
H	-0.803817	-0.752949	0.716230
H	-2.620002	2.576650	-1.284244
H	-3.864123	1.011699	-2.744014
H	-3.599401	-1.427565	-2.462665
H	-3.319718	-2.046830	1.517612
H	-0.388061	-4.512803	-0.413128
H	-2.972648	-3.281235	3.612026
H	-0.064834	-5.766269	1.690816
H	-1.349041	-5.147714	3.717476

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	1.352907
O1	C13	1.420377
O2	C12	1.206908
O3	C21	1.374298
O3	C18	1.367561
N4	C15	1.150088
C5	C9	1.513142
C5	C8	1.511169
C5	C7	1.530626
C5	C6	1.493813
C6	C10	1.513512
C6	C11	1.510772
C6	C7	1.528700
C7	H27	1.084089
C7	C12	1.464633
C8	H28	1.091885
C8	H29	1.091578
C8	H30	1.085388
C9	H31	1.087869
C9	H33	1.091913
C9	H32	1.091383
C10	H34	1.087976
C10	H36	1.091348
C10	H35	1.091859
C11	H37	1.091443
C11	H39	1.085285
C11	H38	1.092003
C13	C14	1.510976
C13	C15	1.464298
C13	H40	1.094850
C14	C16	1.389751
C14	C17	1.386824
C16	H41	1.083879
C16	C18	1.386965
C17	H42	1.082329
C17	C19	1.387823
C18	C20	1.389499
C19	C20	1.384880
C19	H43	1.081564
C20	H44	1.082427
C21	C22	1.389426
C21	C23	1.386870
C22	C24	1.387306
C22	H45	1.082821
C23	H46	1.082528
C23	C25	1.387741
C24	C26	1.388767
C24	H47	1.082047
C25	C26	1.387988
C25	H48	1.082070
C26	H49	1.081628

Solvation input


CPCM Dielectric	-0.03307688Eh
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	-1132.68440655	Eh
Nuclear Repulsion	2249.55001539	Eh
Electronic Energy	-3382.23442194	Eh
One Electron Energy	-6008.39275991	Eh
Two Electron Energy	2626.15833797	Eh
Potential Energy	-2260.33704621	Eh
Kinetic Energy	1127.65263966	Eh
Virial Ratio	2.00446216
Dispersion correction	-0.024024024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.32033	-28.01965	1.30068
y	5.63257	-5.85578	-0.22322
z	-9.50056	8.62009	-0.88047
μ [Debye]			4.03243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68440655	Eh
Final Single Point Energy	-1132.70843058
CPCM Dielectric	-0.03307688	Eh
Nuclear Repulsion	2249.55001539	Eh
Dispersion correction	-0.024024024	Eh

Report data

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