Fenpropathrin_CONF562_water

Title:	Fenpropathrin_CONF562_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459604
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_CONF562_water
O	0.572896	1.561955	-0.389689
O	1.190894	3.632086	-0.929328
O	-2.126913	-2.191029	1.588248
N	-1.600638	3.625746	1.199427
C	3.971694	2.102859	-1.390034
C	4.084355	2.824473	-0.086188
C	2.847844	1.975064	-0.354999
C	3.735876	2.859247	-2.676175
C	4.775506	0.846281	-1.637681
C	5.008599	2.291480	0.988371
C	4.015158	4.333722	-0.025319
C	1.508159	2.516397	-0.593723
C	-0.777344	1.927454	-0.616441
C	-1.630179	0.685522	-0.558140
C	-1.217197	2.888152	0.403875
C	-1.482099	-0.220559	0.486037
C	-2.567211	0.464392	-1.556492
C	-2.282094	-1.351195	0.518793
C	-3.367567	-0.668723	-1.503348
C	-3.232520	-1.581544	-0.471228
C	-2.237233	-3.548449	1.389967
C	-1.557813	-4.185976	0.359247
C	-3.009862	-4.268958	2.287067
C	-1.664729	-5.562791	0.230490
C	-3.099526	-5.648067	2.152118
C	-2.435126	-6.298798	1.121963
H	2.830834	1.019356	0.157209
H	3.227433	2.219971	-3.400275
H	3.146632	3.765546	-2.571901
H	4.695793	3.143537	-3.111549
H	4.301096	0.242183	-2.412947
H	5.778891	1.099073	-1.986410
H	4.878019	0.218482	-0.755145
H	6.040731	2.581079	0.781277
H	4.737944	2.714327	1.957590
H	4.979141	1.208467	1.090038
H	3.453033	4.801412	-0.826594
H	3.578143	4.659002	0.920261
H	5.030136	4.734345	-0.067285
H	-0.899208	2.408177	-1.591666
H	-0.755701	-0.057934	1.273172
H	-2.674171	1.170293	-2.369870
H	-4.105325	-0.843906	-2.274465
H	-3.866119	-2.458519	-0.439758
H	-0.947257	-3.620902	-0.334023
H	-3.532677	-3.757026	3.084795
H	-1.136863	-6.061980	-0.571433
H	-3.701541	-6.211874	2.852450
H	-2.513394	-7.372488	1.016015

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	1.417094
O1	C12	1.351779
O2	C12	1.207497
O3	C18	1.368626
O3	C21	1.376254
N4	C15	1.150641
C5	C9	1.512095
C5	C7	1.533189
C5	C6	1.494468
C5	C8	1.510593
C6	C11	1.512060
C6	C7	1.524045
C6	C10	1.514261
C7	C12	1.464509
C7	H27	1.084446
C8	H30	1.091701
C8	H29	1.086029
C8	H28	1.091563
C9	H32	1.091924
C9	H33	1.087893
C9	H31	1.091346
C10	H36	1.088173
C10	H35	1.091531
C10	H34	1.091811
C11	H38	1.091289
C11	H39	1.091989
C11	H37	1.084786
C13	C14	1.507688
C13	H40	1.094079
C13	C15	1.468828
C14	C16	1.390401
C14	C17	1.386951
C16	C18	1.385425
C16	H41	1.083366
C17	H42	1.082276
C17	C19	1.388288
C18	C20	1.391586
C19	H43	1.081479
C19	C20	1.384468
C20	H44	1.082369
C21	C23	1.385957
C21	C22	1.389401
C22	H45	1.082918
C22	C24	1.386950
C23	C25	1.388594
C23	H46	1.082488
C24	C26	1.389224
C24	H47	1.082087
C25	C26	1.387839
C25	H48	1.082019
C26	H49	1.081740

Solvation input


CPCM Dielectric	-0.03616108Eh
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	-1132.68514102	Eh
Nuclear Repulsion	2169.59116159	Eh
Electronic Energy	-3302.27630261	Eh
One Electron Energy	-5848.19788173	Eh
Two Electron Energy	2545.92157912	Eh
Potential Energy	-2260.33875285	Eh
Kinetic Energy	1127.65361183	Eh
Virial Ratio	2.00446195
Dispersion correction	-0.022739541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.69200	-29.68499	1.00702
y	4.51706	-7.15268	-2.63561
z	-8.54756	6.83734	-1.71022
μ [Debye]			8.38616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68514102	Eh
Final Single Point Energy	-1132.70788056
CPCM Dielectric	-0.03616108	Eh
Nuclear Repulsion	2169.59116159	Eh
Dispersion correction	-0.022739541	Eh

Report data

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