Fenpropathrin_CONF201_water

Title:	Fenpropathrin_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412832
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_CONF201_water
O	0.215955	2.512415	0.618565
O	1.273705	0.559223	0.432380
O	-2.984646	-2.318322	-0.780100
N	-0.566034	0.517985	3.254335
C	3.840924	2.243305	-0.191034
C	3.142414	2.238989	-1.511186
C	2.359052	2.604178	-0.244580
C	4.316107	0.956237	0.443302
C	4.765769	3.388225	0.164883
C	3.361905	3.371948	-2.489108
C	2.856645	0.946423	-2.238600
C	1.289704	1.756821	0.282939
C	-0.956989	1.827452	1.022804
C	-1.558209	0.988920	-0.087378
C	-0.716890	1.068365	2.255726
C	-1.977853	-0.315462	0.127449
C	-1.705571	1.577155	-1.338851
C	-2.523679	-1.039874	-0.925627
C	-2.261737	0.844372	-2.375438
C	-2.665244	-0.467289	-2.181138
C	-2.436414	-3.162265	0.156540
C	-1.062612	-3.293729	0.318111
C	-3.316573	-3.935674	0.898282
C	-0.577076	-4.205442	1.244309
C	-2.815904	-4.854161	1.810833
C	-1.446651	-4.988265	1.992887
H	2.147438	3.662936	-0.146811
H	3.758081	0.070251	0.159762
H	5.356884	0.787597	0.160696
H	4.284706	1.033350	1.531329
H	4.387031	4.362461	-0.137334
H	4.920260	3.422904	1.244885
H	5.742637	3.248067	-0.302462
H	3.447048	4.346623	-2.013094
H	4.272526	3.201392	-3.067314
H	2.530751	3.426077	-3.194277
H	3.689734	0.716221	-2.905351
H	2.707172	0.082986	-1.598019
H	1.964659	1.053997	-2.858230
H	-1.657662	2.623631	1.288769
H	-1.879473	-0.771744	1.104253
H	-1.391446	2.597989	-1.511899
H	-2.376740	1.296754	-3.351185
H	-3.090477	-1.041246	-2.994180
H	-0.373575	-2.696400	-0.265613
H	-4.384143	-3.824933	0.757072
H	0.492284	-4.305506	1.375580
H	-3.503619	-5.461494	2.384509
H	-1.058850	-5.699452	2.709694

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	1.355177
O1	C13	1.417174
O2	C12	1.206992
O3	C18	1.366784
O3	C21	1.374806
N4	C15	1.150172
C5	C7	1.526120
C5	C9	1.514218
C5	C6	1.493565
C5	C8	1.511531
C6	C11	1.510471
C6	C7	1.533398
C6	C10	1.512648
C7	H27	1.084116
C7	C12	1.462804
C8	H29	1.091569
C8	H30	1.091208
C8	H28	1.084785
C9	H31	1.088078
C9	H32	1.091547
C9	H33	1.091937
C10	H34	1.088040
C10	H36	1.091334
C10	H35	1.092082
C11	H39	1.091399
C11	H38	1.085454
C11	H37	1.091598
C13	C14	1.515620
C13	C15	1.467637
C13	H40	1.093426
C14	C16	1.386962
C14	C17	1.390655
C16	H41	1.082598
C16	C18	1.389845
C17	C19	1.385931
C17	H42	1.081999
C18	C20	1.387156
C19	H43	1.081646
C19	C20	1.386010
C20	H44	1.082260
C21	C23	1.386731
C21	C22	1.389503
C22	H45	1.082732
C22	C24	1.387375
C23	C25	1.388178
C23	H46	1.082548
C24	C26	1.389007
C24	H47	1.082024
C25	C26	1.387797
C25	H48	1.082086
C26	H49	1.081660

Solvation input


CPCM Dielectric	-0.03566648Eh
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	-1132.68298349	Eh
Nuclear Repulsion	2273.83143158	Eh
Electronic Energy	-3406.51441507	Eh
One Electron Energy	-6057.67506506	Eh
Two Electron Energy	2651.16065000	Eh
Potential Energy	-2260.33355961	Eh
Kinetic Energy	1127.65057612	Eh
Virial Ratio	2.00446274
Dispersion correction	-0.024934481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.27265	-27.75150	0.52115
y	11.26559	-9.42349	1.84210
z	-11.12257	9.28540	-1.83718
μ [Debye]			6.74423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68298349	Eh
Final Single Point Energy	-1132.70791797
CPCM Dielectric	-0.03566648	Eh
Nuclear Repulsion	2273.83143158	Eh
Dispersion correction	-0.024934481	Eh

Report data

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