Fenpropathrin_CONF236_water

Title:	Fenpropathrin_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419637
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_CONF236_water
O	0.282111	1.501352	0.404660
O	1.001212	2.868350	-1.218978
O	-3.080683	-2.426660	0.118351
N	-1.782907	2.621507	2.756569
C	3.478201	0.959464	-1.376686
C	3.852557	1.882492	-0.262399
C	2.472690	1.222357	-0.256783
C	3.246002	1.478774	-2.777315
C	4.039992	-0.445528	-1.415620
C	4.798179	1.415844	0.823088
C	3.989764	3.369487	-0.491526
C	1.227041	1.968965	-0.447884
C	-1.029433	2.039802	0.322527
C	-1.972306	1.042858	-0.305169
C	-1.437356	2.350994	1.693080
C	-2.068041	-0.236043	0.232812
C	-2.721033	1.404064	-1.414950
C	-2.911407	-1.159427	-0.366102
C	-3.578242	0.474176	-1.989112
C	-3.671552	-0.807980	-1.476224
C	-2.032962	-3.073969	0.731167
C	-0.758447	-3.085665	0.177810
C	-2.309015	-3.769334	1.898493
C	0.249294	-3.791228	0.817976
C	-1.293486	-4.483174	2.520302
C	-0.011656	-4.491669	1.988913
H	2.372122	0.409563	0.453487
H	4.171208	1.381070	-3.348602
H	2.488261	0.879580	-3.285080
H	2.939362	2.517732	-2.839071
H	4.078843	-0.925820	-0.440054
H	3.424539	-1.075063	-2.061056
H	5.050490	-0.442120	-1.829046
H	5.834549	1.513269	0.493605
H	4.678852	2.033159	1.715258
H	4.638816	0.381916	1.122716
H	3.383805	3.767920	-1.298945
H	3.729171	3.916560	0.416333
H	5.031059	3.602395	-0.722362
H	-1.045664	2.975542	-0.242917
H	-1.492498	-0.502848	1.111584
H	-2.636948	2.400707	-1.828120
H	-4.167957	0.746958	-2.853760
H	-4.330907	-1.537311	-1.929102
H	-0.548665	-2.553325	-0.741467
H	-3.308457	-3.754763	2.314165
H	1.243555	-3.796686	0.391197
H	-1.508352	-5.028163	3.430059
H	0.778662	-5.042542	2.480776

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	1.355871
O1	C13	1.420149
O2	C12	1.206017
O3	C21	1.375599
O3	C18	1.367197
N4	C15	1.150475
C5	C9	1.513647
C5	C7	1.527857
C5	C8	1.511741
C5	C6	1.494576
C6	C10	1.513355
C6	C11	1.510788
C6	C7	1.529654
C7	H27	1.084081
C7	C12	1.464781
C8	H30	1.085023
C8	H29	1.091343
C8	H28	1.091751
C9	H31	1.088080
C9	H33	1.091805
C9	H32	1.091643
C10	H35	1.091460
C10	H34	1.091839
C10	H36	1.088201
C11	H38	1.091515
C11	H37	1.085293
C11	H39	1.091708
C13	H40	1.093435
C13	C15	1.463440
C13	C14	1.508943
C14	C17	1.386606
C14	C16	1.390747
C16	H41	1.083824
C16	C18	1.386579
C17	H42	1.082163
C17	C19	1.388942
C18	C20	1.390578
C19	C20	1.384083
C19	H43	1.081568
C20	H44	1.082484
C21	C22	1.389507
C21	C23	1.386502
C22	C24	1.386785
C22	H45	1.082804
C23	H46	1.082534
C23	C25	1.388349
C24	C26	1.389175
C24	H47	1.082000
C25	H48	1.082053
C25	C26	1.387636
C26	H49	1.081662

Solvation input


CPCM Dielectric	-0.03269477Eh
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	-1132.68385642	Eh
Nuclear Repulsion	2246.78504201	Eh
Electronic Energy	-3379.46889843	Eh
One Electron Energy	-6002.28708632	Eh
Two Electron Energy	2622.81818789	Eh
Potential Energy	-2260.33124793	Eh
Kinetic Energy	1127.64739151	Eh
Virial Ratio	2.00446635
Dispersion correction	-0.023683942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.61106	-31.07489	1.53617
y	1.74537	-2.96393	-1.21857
z	-8.98617	7.67123	-1.31494
μ [Debye]			6.00090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68385642	Eh
Final Single Point Energy	-1132.70754036
CPCM Dielectric	-0.03269477	Eh
Nuclear Repulsion	2246.78504201	Eh
Dispersion correction	-0.023683942	Eh

Report data

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