Fenpropathrin_CONF286_water

Title:	Fenpropathrin_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459558
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_CONF286_water
O	0.228110	2.223899	-0.338906
O	1.454082	0.389005	-0.698356
O	-2.309502	-2.623890	1.126879
N	-2.241608	3.515802	-2.103149
C	3.515550	1.655018	1.273043
C	3.862734	2.323046	-0.017921
C	2.402213	2.286943	0.439192
C	3.624464	0.155317	1.430791
C	3.804534	2.352760	2.584979
C	4.509932	3.690543	-0.010211
C	4.310193	1.521537	-1.218443
C	1.372475	1.507081	-0.250360
C	-0.884996	1.592782	-0.965763
C	-1.714943	0.830346	0.037659
C	-1.645786	2.678040	-1.586915
C	-1.636912	-0.556636	0.057201
C	-2.497985	1.509825	0.962822
C	-2.363792	-1.265081	1.005823
C	-3.213440	0.788467	1.906034
C	-3.154532	-0.595580	1.930951
C	-1.965404	-3.412777	0.053938
C	-2.604986	-3.292605	-1.173073
C	-0.998848	-4.384839	0.262590
C	-2.255837	-4.154584	-2.202374
C	-0.669162	-5.249374	-0.772246
C	-1.289592	-5.134016	-2.008298
H	2.032484	3.231600	0.821779
H	4.591634	-0.082887	1.879140
H	2.853888	-0.215968	2.109480
H	3.551292	-0.410195	0.507416
H	3.602859	3.421495	2.561636
H	3.189507	1.924750	3.378992
H	4.849829	2.214748	2.869148
H	5.586666	3.599892	0.147212
H	4.359530	4.184180	-0.971977
H	4.115710	4.352518	0.757934
H	5.400123	1.449055	-1.216553
H	3.918887	0.510061	-1.266041
H	4.020911	2.030196	-2.140479
H	-0.561871	0.930189	-1.774379
H	-1.011708	-1.069002	-0.662600
H	-2.559197	2.590999	0.950123
H	-3.831281	1.307146	2.626569
H	-3.717230	-1.157372	2.665567
H	-3.368206	-2.540145	-1.328411
H	-0.514831	-4.468757	1.227383
H	-2.749997	-4.061764	-3.160496
H	0.082177	-6.010930	-0.608935
H	-1.025751	-5.805408	-2.814416

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	1.353233
O1	C13	1.424873
O2	C12	1.207251
O3	C21	1.375481
O3	C18	1.365271
N4	C15	1.150368
C5	C8	1.511903
C5	C7	1.527794
C5	C9	1.513781
C5	C6	1.494452
C6	C7	1.530809
C6	C10	1.512935
C6	C11	1.511254
C7	H27	1.084181
C7	C12	1.464250
C8	H30	1.085255
C8	H28	1.092326
C8	H29	1.091906
C9	H33	1.091989
C9	H31	1.087848
C9	H32	1.091745
C10	H35	1.091463
C10	H34	1.091950
C10	H36	1.087965
C11	H39	1.092048
C11	H38	1.085573
C11	H37	1.092339
C13	C15	1.463699
C13	H40	1.094212
C13	C14	1.508965
C14	C16	1.389313
C14	C17	1.389523
C16	H41	1.082364
C16	C18	1.389292
C17	H42	1.082980
C17	C19	1.386320
C18	C20	1.389015
C19	C20	1.385524
C19	H43	1.081631
C20	H44	1.082543
C21	C23	1.386604
C21	C22	1.388907
C22	C24	1.387218
C22	H45	1.082973
C23	H46	1.082654
C23	C25	1.388164
C24	C26	1.389454
C24	H47	1.082039
C25	C26	1.387828
C25	H48	1.082196
C26	H49	1.081760

Solvation input


CPCM Dielectric	-0.03154365Eh
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	-1132.68422389	Eh
Nuclear Repulsion	2230.28642574	Eh
Electronic Energy	-3362.97064963	Eh
One Electron Energy	-5969.75043104	Eh
Two Electron Energy	2606.77978140	Eh
Potential Energy	-2260.32371859	Eh
Kinetic Energy	1127.63949469	Eh
Virial Ratio	2.00447371
Dispersion correction	-0.023501768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.90619	-29.57410	1.33209
y	6.00195	-6.58226	-0.58031
z	6.17472	-5.26189	0.91283
μ [Debye]			4.36158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68422389	Eh
Final Single Point Energy	-1132.70772566
CPCM Dielectric	-0.03154365	Eh
Nuclear Repulsion	2230.28642574	Eh
Dispersion correction	-0.023501768	Eh

Report data

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