Fenpropathrin_CONF306_water

Title:	Fenpropathrin_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459565
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_CONF306_water
O	0.408512	2.290226	0.814100
O	1.730781	0.621052	0.156967
O	-3.238659	-2.344399	-0.690844
N	0.302639	-0.326666	2.995239
C	3.908375	2.804193	-0.362721
C	3.049008	2.925213	-1.579176
C	2.396816	2.912658	-0.191329
C	4.646593	1.522848	-0.047777
C	4.692354	4.004627	0.124677
C	2.968354	4.238921	-2.325230
C	2.854277	1.759123	-2.519988
C	1.543552	1.809399	0.246761
C	-0.576061	1.349326	1.184562
C	-1.217713	0.637007	0.006371
C	-0.051362	0.400794	2.177402
C	-1.898119	-0.554346	0.223182
C	-1.190024	1.206718	-1.260199
C	-2.523385	-1.190176	-0.840983
C	-1.826115	0.560434	-2.310662
C	-2.487457	-0.639951	-2.114566
C	-2.894051	-3.263827	0.271610
C	-1.578083	-3.664247	0.468425
C	-3.928102	-3.832895	0.999733
C	-1.304355	-4.638152	1.417807
C	-3.640328	-4.816469	1.936164
C	-2.329845	-5.218018	2.153874
H	2.043254	3.881725	0.142568
H	5.661695	1.593168	-0.443243
H	4.729782	1.387137	1.031871
H	4.202837	0.622438	-0.459111
H	4.970787	3.868617	1.171286
H	5.614496	4.116598	-0.448931
H	4.141563	4.940613	0.057038
H	2.055263	4.277102	-2.921944
H	2.965376	5.109798	-1.673296
H	3.812500	4.336795	-3.010974
H	2.940224	0.779027	-2.061743
H	1.871408	1.816254	-2.991743
H	3.599926	1.810611	-3.315649
H	-1.339797	1.937794	1.701200
H	-1.945389	-0.986213	1.215544
H	-0.685127	2.144631	-1.447980
H	-1.798033	0.997116	-3.299898
H	-2.975091	-1.145586	-2.937936
H	-0.772450	-3.228426	-0.108973
H	-4.948597	-3.513334	0.830707
H	-0.279958	-4.949153	1.575352
H	-4.447542	-5.263179	2.501734
H	-2.108651	-5.979816	2.889248

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	1.356976
O1	C13	1.411354
O2	C12	1.206352
O3	C18	1.366159
O3	C21	1.374926
N4	C15	1.150379
C5	C7	1.525107
C5	C9	1.514339
C5	C6	1.494296
C5	C8	1.511953
C6	C10	1.512921
C6	C7	1.533503
C6	C11	1.510898
C7	H27	1.084244
C7	C12	1.461904
C8	H29	1.091319
C8	H28	1.091682
C8	H30	1.084829
C9	H32	1.091746
C9	H33	1.088125
C9	H31	1.091519
C10	H36	1.091974
C10	H35	1.087867
C10	H34	1.091449
C11	H39	1.091659
C11	H38	1.091718
C11	H37	1.085340
C13	C15	1.469950
C13	H40	1.093847
C13	C14	1.518963
C14	C17	1.389078
C14	C16	1.388986
C16	C18	1.388411
C16	H41	1.083294
C17	C19	1.387720
C17	H42	1.081602
C18	C20	1.387823
C19	H43	1.081697
C19	C20	1.384468
C20	H44	1.082309
C21	C22	1.389548
C21	C23	1.386818
C22	C24	1.387351
C22	H45	1.082762
C23	H46	1.082635
C23	C25	1.388213
C24	C26	1.389125
C24	H47	1.082096
C25	C26	1.387806
C25	H48	1.082134
C26	H49	1.081683

Solvation input


CPCM Dielectric	-0.03691360Eh
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	-1132.68273437	Eh
Nuclear Repulsion	2249.35670264	Eh
Electronic Energy	-3382.03943700	Eh
One Electron Energy	-6008.51052687	Eh
Two Electron Energy	2626.47108987	Eh
Potential Energy	-2260.32741724	Eh
Kinetic Energy	1127.64468287	Eh
Virial Ratio	2.00446777
Dispersion correction	-0.024968434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.75821	-25.80266	-0.04444
y	17.23155	-15.04673	2.18482
z	-11.62618	10.26600	-1.36018
μ [Debye]			6.54260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68273437	Eh
Final Single Point Energy	-1132.7077028
CPCM Dielectric	-0.0369136	Eh
Nuclear Repulsion	2249.35670264	Eh
Dispersion correction	-0.024968434	Eh

Report data

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