Fenpropathrin_CONF234_water

Title:	Fenpropathrin_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419638
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_CONF234_water
O	0.268385	2.464455	0.672366
O	1.442552	0.591773	0.383599
O	-3.113214	-2.324837	-0.719185
N	-0.328563	0.300056	3.222413
C	3.882061	2.443321	-0.267466
C	3.115522	2.496060	-1.548779
C	2.385007	2.729250	-0.220446
C	4.454486	1.141971	0.246252
C	4.767376	3.607460	0.124121
C	3.223658	3.705403	-2.450888
C	2.850802	1.243714	-2.350369
C	1.381306	1.792633	0.284875
C	-0.848062	1.690316	1.066986
C	-1.428920	0.865173	-0.065519
C	-0.532216	0.890694	2.256743
C	-1.968030	-0.391695	0.167065
C	-1.468421	1.419880	-1.340326
C	-2.528073	-1.101006	-0.888807
C	-2.034386	0.699889	-2.380689
C	-2.560270	-0.564455	-2.166916
C	-2.629790	-3.207131	0.217410
C	-1.269516	-3.439733	0.378830
C	-3.564875	-3.913142	0.959512
C	-0.851699	-4.383327	1.306329
C	-3.132180	-4.863559	1.874012
C	-1.776450	-5.098051	2.056569
H	2.125685	3.765910	-0.036477
H	4.459672	1.131413	1.337404
H	3.940015	0.248021	-0.089779
H	5.492300	1.059298	-0.082359
H	4.324440	4.579407	-0.083694
H	4.980209	3.572005	1.194117
H	5.722402	3.554838	-0.402489
H	3.286662	4.646736	-1.908987
H	4.107446	3.626093	-3.087375
H	2.352489	3.765017	-3.105604
H	3.655079	1.101608	-3.074838
H	2.777574	0.331999	-1.765563
H	1.921531	1.347623	-2.913818
H	-1.590729	2.427284	1.385380
H	-1.957325	-0.822048	1.160763
H	-1.063643	2.404534	-1.532704
H	-2.061200	1.126550	-3.374277
H	-2.995529	-1.128619	-2.981541
H	-0.539379	-2.896957	-0.208234
H	-4.621452	-3.723904	0.818431
H	0.207342	-4.563605	1.435944
H	-3.862482	-5.416150	2.450360
H	-1.442248	-5.834084	2.775302

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	1.356498
O1	C13	1.414733
O2	C12	1.206467
O3	C18	1.367086
O3	C21	1.374537
N4	C15	1.150151
C5	C8	1.511651
C5	C7	1.524840
C5	C9	1.514048
C5	C6	1.494030
C6	C10	1.512615
C6	C7	1.533786
C6	C11	1.510296
C7	H27	1.084323
C7	C12	1.462879
C8	H30	1.091732
C8	H28	1.091215
C8	H29	1.084778
C9	H33	1.091862
C9	H31	1.088145
C9	H32	1.091534
C10	H34	1.087995
C10	H35	1.092011
C10	H36	1.091395
C11	H37	1.091747
C11	H39	1.091703
C11	H38	1.085626
C13	C14	1.516847
C13	H40	1.093641
C13	C15	1.467881
C14	C16	1.387246
C14	C17	1.390825
C16	C18	1.389833
C16	H41	1.082938
C17	C19	1.386023
C17	H42	1.081849
C18	C20	1.386537
C19	H43	1.081654
C19	C20	1.385936
C20	H44	1.082287
C21	C23	1.386921
C21	C22	1.389426
C22	H45	1.082751
C22	C24	1.387514
C23	C25	1.388102
C23	H46	1.082622
C24	C26	1.388832
C24	H47	1.082067
C25	C26	1.387918
C25	H48	1.082070
C26	H49	1.081671

Solvation input


CPCM Dielectric	-0.03622403Eh
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	-1132.68298325	Eh
Nuclear Repulsion	2263.49773843	Eh
Electronic Energy	-3396.18072168	Eh
One Electron Energy	-6036.89479660	Eh
Two Electron Energy	2640.71407492	Eh
Potential Energy	-2260.33170064	Eh
Kinetic Energy	1127.64871739	Eh
Virial Ratio	2.00446439
Dispersion correction	-0.024946178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.63639	-27.27197	0.36442
y	13.21695	-11.27018	1.94677
z	-11.65469	9.88014	-1.77454
μ [Debye]			6.75933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68298325	Eh
Final Single Point Energy	-1132.70792942
CPCM Dielectric	-0.03622403	Eh
Nuclear Repulsion	2263.49773843	Eh
Dispersion correction	-0.024946178	Eh

Report data

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