Fenpropathrin_CONF54_water

Title:	Fenpropathrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459600
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_CONF54_water
O	0.159994	1.739418	0.802634
O	0.653612	2.131356	-1.338808
O	-2.821867	-2.323942	-0.052900
N	-2.135528	2.747777	2.945589
C	3.245444	0.464374	-0.894639
C	3.603416	1.678163	-0.097547
C	2.235841	1.017762	0.102341
C	3.026761	0.554307	-2.388247
C	3.842478	-0.877393	-0.524421
C	4.558927	1.563547	1.068360
C	3.698966	3.034684	-0.754799
C	0.981465	1.679641	-0.268864
C	-1.147154	2.245630	0.578388
C	-2.024616	1.247630	-0.141449
C	-1.683235	2.520804	1.912662
C	-2.007759	-0.080229	0.264564
C	-2.831955	1.658465	-1.191396
C	-2.790893	-1.003424	-0.411809
C	-3.635304	0.727542	-1.835493
C	-3.612490	-0.605745	-1.458361
C	-1.656773	-2.929885	0.358865
C	-1.726278	-3.763183	1.464446
C	-0.462854	-2.758778	-0.331643
C	-0.585631	-4.436206	1.882220
C	0.671221	-3.427607	0.105242
C	0.616643	-4.267068	1.210558
H	2.153496	0.455838	1.026249
H	3.957247	0.287350	-2.893761
H	2.269205	-0.162313	-2.710499
H	2.734054	1.534029	-2.752339
H	3.262616	-1.682386	-0.980410
H	4.864836	-0.958697	-0.898560
H	3.862882	-1.063173	0.547757
H	4.406847	2.389697	1.765182
H	4.442062	0.639522	1.630229
H	5.592288	1.613922	0.719568
H	3.000943	3.194658	-1.571525
H	3.525065	3.820911	-0.017852
H	4.705397	3.178445	-1.152949
H	-1.125644	3.194800	0.032986
H	-1.387941	-0.392957	1.096526
H	-2.832620	2.694301	-1.505045
H	-4.269290	1.037984	-2.655019
H	-4.223856	-1.335338	-1.973770
H	-2.663895	-3.886904	1.991135
H	-0.410151	-2.114631	-1.200547
H	-0.640450	-5.087935	2.744202
H	1.603088	-3.291504	-0.428249
H	1.504984	-4.786614	1.543747

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	1.419568
O1	C12	1.351479
O2	C12	1.206778
O3	C21	1.376285
O3	C18	1.368774
N4	C15	1.150228
C5	C9	1.514546
C5	C8	1.512209
C5	C6	1.495588
C5	C7	1.522992
C6	C7	1.531779
C6	C10	1.511779
C6	C11	1.510384
C7	C12	1.466061
C7	H27	1.084502
C8	H29	1.091459
C8	H28	1.092069
C8	H30	1.085401
C9	H33	1.088346
C9	H31	1.091870
C9	H32	1.091699
C10	H35	1.087739
C10	H34	1.091427
C10	H36	1.091801
C11	H37	1.086218
C11	H39	1.091831
C11	H38	1.091552
C13	H40	1.094920
C13	C15	1.464032
C13	C14	1.511327
C14	C17	1.386712
C14	C16	1.388647
C16	H41	1.083575
C16	C18	1.386747
C17	H42	1.082281
C17	C19	1.388110
C18	C20	1.388683
C19	H43	1.081635
C19	C20	1.385786
C20	H44	1.082461
C21	C22	1.386191
C21	C23	1.389792
C22	H45	1.082513
C22	C24	1.388730
C23	H46	1.082911
C23	C25	1.387201
C24	H47	1.082021
C24	C26	1.387516
C25	H48	1.082364
C25	C26	1.389027
C26	H49	1.081708

Solvation input


CPCM Dielectric	-0.03437125Eh
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	-1132.68363022	Eh
Nuclear Repulsion	2302.25542777	Eh
Electronic Energy	-3434.93905798	Eh
One Electron Energy	-6113.28136369	Eh
Two Electron Energy	2678.34230571	Eh
Potential Energy	-2260.33819772	Eh
Kinetic Energy	1127.65456750	Eh
Virial Ratio	2.00445975
Dispersion correction	-0.025858522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14349	-30.35515	1.78834
y	-0.22756	-0.49688	-0.72444
z	-7.65208	6.61257	-1.03951
μ [Debye]			5.57086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68363022	Eh
Final Single Point Energy	-1132.70948874
CPCM Dielectric	-0.03437125	Eh
Nuclear Repulsion	2302.25542777	Eh
Dispersion correction	-0.025858522	Eh

Report data

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