Fenpropathrin_CONF109_water

Title:	Fenpropathrin_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412871
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_CONF109_water
O	0.577989	1.573893	0.745873
O	0.707744	2.587512	-1.237301
O	-2.178319	-2.589161	-0.775083
N	-1.556184	1.560687	3.260534
C	3.516686	1.204222	-1.458281
C	3.822023	2.465192	-0.716989
C	2.663797	1.582495	-0.247869
C	2.941031	1.239953	-2.855413
C	4.395649	-0.013137	-1.270842
C	5.008861	2.522888	0.219668
C	3.563151	3.817983	-1.338282
C	1.258421	1.983528	-0.349367
C	-0.809311	1.875558	0.775690
C	-1.625209	0.974318	-0.121998
C	-1.208665	1.696437	2.172409
C	-1.501994	-0.404562	0.002346
C	-2.483747	1.529186	-1.059272
C	-2.267899	-1.225232	-0.812784
C	-3.233503	0.693865	-1.875445
C	-3.134389	-0.681846	-1.753858
C	-1.960126	-3.238745	0.416329
C	-1.081513	-4.311681	0.398099
C	-2.633068	-2.888034	1.580180
C	-0.875936	-5.043246	1.559342
C	-2.407547	-3.620672	2.736332
C	-1.530847	-4.697749	2.733381
H	2.874435	1.008351	0.647354
H	2.299774	0.373041	-3.023717
H	2.362653	2.127022	-3.091151
H	3.756830	1.183752	-3.578598
H	5.292320	0.065038	-1.888828
H	4.712559	-0.165107	-0.241069
H	3.860604	-0.912416	-1.581089
H	4.880086	3.332075	0.940822
H	5.159893	1.606124	0.785881
H	5.924800	2.725019	-0.339389
H	4.463263	4.150865	-1.858745
H	2.747607	3.846202	-2.053583
H	3.346708	4.554857	-0.562773
H	-0.993736	2.924122	0.521046
H	-0.820166	-0.830756	0.729229
H	-2.566359	2.604377	-1.151605
H	-3.903959	1.117660	-2.610810
H	-3.721646	-1.336214	-2.385268
H	-0.569853	-4.575217	-0.518873
H	-3.328303	-2.057970	1.591029
H	-0.193860	-5.883160	1.543646
H	-2.928649	-3.347157	3.644356
H	-1.363446	-5.265334	3.638817

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	1.352900
O1	C13	1.420032
O2	C12	1.206842
O3	C21	1.374420
O3	C18	1.367387
N4	C15	1.150310
C5	C9	1.513166
C5	C8	1.511500
C5	C7	1.528269
C5	C6	1.494252
C6	C10	1.513023
C6	C11	1.510981
C6	C7	1.529940
C7	H27	1.084174
C7	C12	1.464995
C8	H30	1.091642
C8	H28	1.091363
C8	H29	1.084889
C9	H32	1.088099
C9	H31	1.091804
C9	H33	1.091434
C10	H35	1.088055
C10	H34	1.091526
C10	H36	1.091946
C11	H38	1.085156
C11	H37	1.091739
C11	H39	1.091442
C13	C14	1.511214
C13	C15	1.463691
C13	H40	1.094688
C14	C16	1.389947
C14	C17	1.386884
C16	H41	1.083923
C16	C18	1.387280
C17	H42	1.082306
C17	C19	1.387816
C18	C20	1.389854
C19	C20	1.384625
C19	H43	1.081608
C20	H44	1.082473
C21	C23	1.389388
C21	C22	1.386898
C22	H45	1.082629
C22	C24	1.387780
C23	C25	1.387193
C23	H46	1.082809
C24	C26	1.388036
C24	H47	1.082095
C25	C26	1.388779
C25	H48	1.082065
C26	H49	1.081661

Solvation input


CPCM Dielectric	-0.03300542Eh
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	-1132.68446924	Eh
Nuclear Repulsion	2242.59053956	Eh
Electronic Energy	-3375.27500880	Eh
One Electron Energy	-5994.48236559	Eh
Two Electron Energy	2619.20735679	Eh
Potential Energy	-2260.33759682	Eh
Kinetic Energy	1127.65312759	Eh
Virial Ratio	2.00446178
Dispersion correction	-0.023892916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.30683	-28.03505	1.27178
y	6.84168	-6.99786	-0.15619
z	-10.12816	9.20791	-0.92026
μ [Debye]			4.00983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68446924	Eh
Final Single Point Energy	-1132.70836215
CPCM Dielectric	-0.03300542	Eh
Nuclear Repulsion	2242.59053956	Eh
Dispersion correction	-0.023892916	Eh

Report data

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