Fenpropathrin_CONF604_water

Title:	Fenpropathrin_CONF604_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459622
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_CONF604_water
O	0.185584	2.442460	0.432410
O	1.256273	0.489266	0.511129
O	-2.442948	-2.434041	-1.103665
N	-0.622419	0.581414	3.215833
C	3.804046	2.249885	-0.137822
C	3.291860	1.825451	-1.474508
C	2.317527	2.423735	-0.458665
C	4.265380	1.231406	0.878835
C	4.588038	3.536645	-0.000883
C	3.551867	2.682322	-2.694797
C	3.227363	0.363223	-1.850816
C	1.256097	1.653268	0.190758
C	-0.990334	1.841919	0.954560
C	-1.726002	1.015437	-0.075881
C	-0.737191	1.113346	2.202103
C	-1.721824	-0.373694	-0.054881
C	-2.405299	1.702582	-1.074712
C	-2.415975	-1.070694	-1.035976
C	-3.078301	0.992522	-2.057277
C	-3.092725	-0.392140	-2.041939
C	-2.116682	-3.184231	0.004609
C	-1.064420	-4.078915	-0.103662
C	-2.857032	-3.085794	1.175151
C	-0.750524	-4.890759	0.978401
C	-2.525391	-3.894081	2.252420
C	-1.473688	-4.797363	2.158928
H	2.026639	3.446623	-0.669624
H	4.128900	1.619185	1.889878
H	3.765595	0.269302	0.827270
H	5.333371	1.049431	0.743373
H	4.550432	3.891082	1.030672
H	5.637559	3.370914	-0.252523
H	4.216470	4.340289	-0.633156
H	3.462976	3.749619	-2.502687
H	4.553469	2.494394	-3.086735
H	2.839166	2.435235	-3.483576
H	3.096383	-0.319711	-1.018054
H	2.410893	0.187393	-2.553311
H	4.154875	0.085350	-2.355510
H	-1.619816	2.691035	1.231725
H	-1.186580	-0.908267	0.718783
H	-2.416023	2.785048	-1.082437
H	-3.611062	1.521790	-2.835751
H	-3.627207	-0.947150	-2.802263
H	-0.500975	-4.144520	-1.025672
H	-3.682746	-2.388709	1.247622
H	0.067929	-5.593656	0.895684
H	-3.097546	-3.820001	3.167688
H	-1.222444	-5.427913	3.001172

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	1.351746
O1	C13	1.419885
O2	C12	1.207285
O3	C21	1.377500
O3	C18	1.365293
N4	C15	1.150553
C5	C7	1.530654
C5	C9	1.512993
C5	C6	1.493053
C5	C8	1.511198
C6	C11	1.511251
C6	C10	1.513584
C6	C7	1.529446
C7	H27	1.084168
C7	C12	1.463558
C8	H28	1.091424
C8	H30	1.091819
C8	H29	1.085398
C9	H33	1.087969
C9	H31	1.091396
C9	H32	1.091917
C10	H34	1.088086
C10	H35	1.091851
C10	H36	1.091406
C11	H39	1.091883
C11	H38	1.091347
C11	H37	1.084918
C13	C14	1.511982
C13	C15	1.466719
C13	H40	1.092733
C14	C16	1.389296
C14	C17	1.389704
C16	H41	1.082040
C16	C18	1.389317
C17	C19	1.386561
C17	H42	1.082547
C18	C20	1.389384
C19	H43	1.081656
C19	C20	1.384822
C20	H44	1.082497
C21	C23	1.388516
C21	C22	1.385438
C22	H45	1.082533
C22	C24	1.388698
C23	C25	1.387019
C23	H46	1.083043
C24	C26	1.387564
C24	H47	1.082022
C25	C26	1.389510
C25	H48	1.081926
C26	H49	1.081708

Solvation input


CPCM Dielectric	-0.03598042Eh
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	-1132.68294144	Eh
Nuclear Repulsion	2269.35492546	Eh
Electronic Energy	-3402.03786690	Eh
One Electron Energy	-6048.99987842	Eh
Two Electron Energy	2646.96201152	Eh
Potential Energy	-2260.33911917	Eh
Kinetic Energy	1127.65617773	Eh
Virial Ratio	2.00445771
Dispersion correction	-0.024388902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.64158	-27.42455	0.21703
y	10.44156	-8.72312	1.71844
z	-9.29098	7.57572	-1.71526
μ [Debye]			6.19607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68294144	Eh
Final Single Point Energy	-1132.70733034
CPCM Dielectric	-0.03598042	Eh
Nuclear Repulsion	2269.35492546	Eh
Dispersion correction	-0.024388902	Eh

Report data

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