Fenpropathrin_CONF615_water

Title:	Fenpropathrin_CONF615_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412737
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF615_water
O	0.331190	1.879677	0.069363
O	0.328622	1.911537	-2.154366
O	-2.475621	-2.344695	-0.418598
N	-1.512666	3.060405	2.526775
C	3.388279	1.525431	-0.114686
C	2.829638	0.140780	-0.030268
C	2.265440	1.111740	-1.068919
C	3.153411	2.532124	0.988492
C	4.731327	1.761464	-0.771766
C	3.603016	-1.025100	-0.609643
C	2.027280	-0.307286	1.170776
C	0.909345	1.667710	-1.121261
C	-1.005554	2.343159	0.064659
C	-2.009160	1.291968	-0.361403
C	-1.270801	2.738672	1.449472
C	-1.732985	-0.054654	-0.157848
C	-3.211113	1.698509	-0.918499
C	-2.673103	-1.000808	-0.540731
C	-4.147847	0.738943	-1.279485
C	-3.887040	-0.607472	-1.096589
C	-1.352769	-2.810805	0.234629
C	-0.307810	-3.322754	-0.517357
C	-1.307845	-2.809088	1.621105
C	0.793783	-3.861774	0.134912
C	-0.198200	-3.342345	2.260867
C	0.852241	-3.871623	1.521797
H	2.609252	0.915546	-2.078681
H	3.130375	3.543735	0.579169
H	2.242166	2.388594	1.560213
H	3.985727	2.488342	1.693860
H	4.816954	2.802573	-1.088347
H	5.540094	1.566075	-0.064656
H	4.898663	1.141421	-1.649794
H	4.099425	-0.794270	-1.550066
H	4.362975	-1.368004	0.095665
H	2.928935	-1.863717	-0.796444
H	1.540963	0.487743	1.726276
H	1.261626	-1.024880	0.871068
H	2.693096	-0.823090	1.866028
H	-1.115393	3.238120	-0.557028
H	-0.792792	-0.359289	0.282691
H	-3.414240	2.750564	-1.073649
H	-5.089880	1.043618	-1.715477
H	-4.613917	-1.354562	-1.388554
H	-0.359845	-3.312067	-1.598728
H	-2.132941	-2.403528	2.193345
H	1.609491	-4.271087	-0.446651
H	-0.159003	-3.347364	3.342168
H	1.713438	-4.289577	2.025698

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	C13	1.414822
O1	C12	1.340440
O2	C12	1.209957
O3	C21	1.380131
O3	C18	1.363799
N4	C15	1.150040
C5	C8	1.511819
C5	C9	1.513685
C5	C7	1.530512
C5	C6	1.495481
C6	C10	1.514287
C6	C11	1.512299
C6	C7	1.529666
C7	H27	1.084582
C7	C12	1.466573
C8	H30	1.091884
C8	H28	1.091528
C8	H29	1.085280
C9	H31	1.091542
C9	H33	1.087836
C9	H32	1.091918
C10	H34	1.088164
C10	H35	1.092053
C10	H36	1.092043
C11	H38	1.091326
C11	H39	1.092126
C11	H37	1.084968
C13	H40	1.095224
C13	C15	1.464409
C13	C14	1.514515
C14	C16	1.389640
C14	C17	1.385757
C16	C18	1.387670
C16	H41	1.082054
C17	H42	1.082660
C17	C19	1.388722
C18	C20	1.391882
C19	H43	1.081823
C19	C20	1.383584
C20	H44	1.082468
C21	C23	1.387205
C21	C22	1.385465
C22	C24	1.389066
C22	H45	1.082675
C23	H46	1.082922
C23	C25	1.387433
C24	H47	1.082189
C24	C26	1.388151
C25	H48	1.082023
C25	C26	1.389167
C26	H49	1.081787

Solvation input


CPCM Dielectric	-0.03569648Eh
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	-1132.68120565	Eh
Nuclear Repulsion	2357.83131136	Eh
Electronic Energy	-3490.51251701	Eh
One Electron Energy	-6224.31075634	Eh
Two Electron Energy	2733.79823933	Eh
Potential Energy	-2260.33701496	Eh
Kinetic Energy	1127.65580931	Eh
Virial Ratio	2.00445650
Dispersion correction	-0.029100771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.05591	-26.51595	1.53996
y	-2.47768	1.58202	-0.89566
z	1.57878	-1.84633	-0.26755
μ [Debye]			4.57896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68120565	Eh
Final Single Point Energy	-1132.71030642
CPCM Dielectric	-0.03569648	Eh
Nuclear Repulsion	2357.83131136	Eh
Dispersion correction	-0.029100771	Eh

Report data

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