Fenpropathrin_CONF159_water

Title:	Fenpropathrin_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459514
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_CONF159_water
O	0.040812	2.594198	0.098743
O	0.745784	0.635435	0.898851
O	-2.860072	-2.205863	-0.492870
N	-1.351070	1.817818	3.147398
C	3.603343	1.692562	0.086578
C	3.117265	0.955377	-1.117971
C	2.203904	1.989774	-0.455801
C	3.788594	0.984689	1.408454
C	4.605455	2.815156	-0.070904
C	3.623654	1.334425	-2.492418
C	2.802716	-0.521552	-1.050137
C	0.974632	1.627783	0.250569
C	-1.272287	2.349706	0.588397
C	-2.014242	1.348599	-0.265690
C	-1.278214	2.015718	2.016253
C	-2.124115	0.011157	0.086889
C	-2.550103	1.802299	-1.466675
C	-2.732362	-0.875483	-0.791292
C	-3.185983	0.911174	-2.316064
C	-3.268524	-0.434332	-1.991221
C	-1.820624	-2.858129	0.128236
C	-0.494310	-2.636067	-0.223445
C	-2.151595	-3.796152	1.094450
C	0.503365	-3.361020	0.411593
C	-1.142878	-4.521764	1.712930
C	0.186702	-4.304476	1.380325
H	2.123248	2.926880	-0.994720
H	3.658763	1.686475	2.233917
H	3.117211	0.149948	1.579999
H	4.808066	0.599248	1.468489
H	5.617807	2.413211	-0.147239
H	4.425828	3.435444	-0.946372
H	4.576890	3.470096	0.801646
H	3.736271	2.407474	-2.632315
H	4.592551	0.868637	-2.683491
H	2.931657	0.978474	-3.257661
H	2.501626	-0.881660	-0.072082
H	2.010168	-0.775539	-1.756430
H	3.689950	-1.086022	-1.343078
H	-1.770367	3.318767	0.507982
H	-1.737398	-0.346233	1.032194
H	-2.474743	2.848635	-1.733605
H	-3.611908	1.262671	-3.245761
H	-3.748545	-1.136980	-2.660009
H	-0.233155	-1.911888	-0.984920
H	-3.188863	-3.958072	1.357743
H	1.536056	-3.187458	0.137944
H	-1.401959	-5.254519	2.465576
H	0.970383	-4.867153	1.869395

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	1.422591
O1	C12	1.352416
O2	C12	1.207226
O3	C21	1.375382
O3	C18	1.369407
N4	C15	1.150635
C5	C8	1.510880
C5	C9	1.513026
C5	C7	1.530013
C5	C6	1.493537
C6	C11	1.511576
C6	C10	1.513014
C6	C7	1.530580
C7	H27	1.084023
C7	C12	1.463252
C8	H28	1.091214
C8	H30	1.091555
C8	H29	1.084885
C9	H31	1.091899
C9	H33	1.091378
C9	H32	1.087873
C10	H34	1.087974
C10	H35	1.091892
C10	H36	1.091402
C11	H37	1.084862
C11	H38	1.091555
C11	H39	1.091616
C13	C15	1.466409
C13	H40	1.092534
C13	C14	1.510688
C14	C16	1.387492
C14	C17	1.391171
C16	H41	1.082072
C16	C18	1.388271
C17	H42	1.082474
C17	C19	1.385608
C18	C20	1.386331
C19	H43	1.081341
C19	C20	1.386623
C20	H44	1.082318
C21	C23	1.386722
C21	C22	1.390000
C22	C24	1.387150
C22	H45	1.082812
C23	H46	1.082343
C23	C25	1.387999
C24	H47	1.082339
C24	C26	1.388822
C25	H48	1.081910
C25	C26	1.387668
C26	H49	1.081643

Solvation input


CPCM Dielectric	-0.03645728Eh
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	-1132.68299855	Eh
Nuclear Repulsion	2325.49058170	Eh
Electronic Energy	-3458.17358025	Eh
One Electron Energy	-6160.87333446	Eh
Two Electron Energy	2702.69975421	Eh
Potential Energy	-2260.34990012	Eh
Kinetic Energy	1127.66690158	Eh
Virial Ratio	2.00444821
Dispersion correction	-0.026674744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30335	-29.18803	1.11532
y	2.60816	-1.55387	1.05430
z	-8.80075	6.23201	-2.56874
μ [Debye]			7.60585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68299855	Eh
Final Single Point Energy	-1132.70967329
CPCM Dielectric	-0.03645728	Eh
Nuclear Repulsion	2325.4905817	Eh
Dispersion correction	-0.026674744	Eh

Report data

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