Fenpropathrin_CONF398_water

Title:	Fenpropathrin_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459580
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_CONF398_water
O	0.656420	2.354805	0.301398
O	1.652913	1.529583	-1.517722
O	-2.392382	-2.670263	-0.853798
N	-2.472047	3.041510	1.106388
C	4.345396	2.437757	-0.220112
C	3.828693	3.744060	-0.729364
C	2.904058	2.831370	0.083091
C	4.674774	1.309025	-1.170269
C	5.266707	2.409210	0.980374
C	4.233150	5.034513	-0.051998
C	3.581293	3.958287	-2.203396
C	1.734581	2.166362	-0.497062
C	-0.552334	1.738222	-0.097966
C	-0.634329	0.279262	0.298069
C	-1.613025	2.482352	0.584874
C	-1.453285	-0.559775	-0.443620
C	0.034180	-0.195478	1.418491
C	-1.599696	-1.885470	-0.062318
C	-0.107657	-1.528922	1.774093
C	-0.919284	-2.382022	1.042853
C	-3.136096	-3.677134	-0.283699
C	-3.154133	-4.902164	-0.932188
C	-3.891585	-3.465874	0.862810
C	-3.941398	-5.927867	-0.426833
C	-4.664308	-4.503539	1.362726
C	-4.693734	-5.735943	0.723266
H	2.731891	3.172964	1.097550
H	4.489626	0.343605	-0.695998
H	4.132504	1.324709	-2.110551
H	5.739186	1.351579	-1.410883
H	4.980073	3.106881	1.764707
H	5.271791	1.411290	1.422315
H	6.291025	2.641285	0.681611
H	3.511962	5.821854	-0.277747
H	4.295886	4.954681	1.031043
H	5.206462	5.366270	-0.419459
H	2.820687	4.727972	-2.346690
H	4.498010	4.313001	-2.678711
H	3.256061	3.074484	-2.744582
H	-0.722066	1.845431	-1.174549
H	-1.978596	-0.186616	-1.314801
H	0.662294	0.454615	2.012001
H	0.420607	-1.912167	2.636750
H	-1.013549	-3.419870	1.334576
H	-2.561318	-5.049395	-1.825629
H	-3.885029	-2.505338	1.362113
H	-3.957572	-6.883071	-0.934377
H	-5.252633	-4.341450	2.256184
H	-5.301795	-6.538947	1.117439

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	1.354799
O1	C13	1.414480
O2	C12	1.205779
O3	C21	1.375468
O3	C18	1.367732
N4	C15	1.150023
C5	C7	1.524572
C5	C9	1.513537
C5	C8	1.511729
C5	C6	1.494238
C6	C7	1.532330
C6	C11	1.509924
C6	C10	1.512508
C7	H27	1.084184
C7	C12	1.465090
C8	H28	1.091443
C8	H30	1.092098
C8	H29	1.085557
C9	H33	1.091946
C9	H32	1.091413
C9	H31	1.088155
C10	H36	1.091983
C10	H35	1.087790
C10	H34	1.091321
C11	H38	1.091841
C11	H37	1.091545
C11	H39	1.086170
C13	C14	1.513979
C13	H40	1.095141
C13	C15	1.464604
C14	C17	1.388390
C14	C16	1.387362
C16	H41	1.083585
C16	C18	1.387189
C17	C19	1.387315
C17	H42	1.081389
C18	C20	1.389578
C19	H43	1.081719
C19	C20	1.386084
C20	H44	1.082181
C21	C22	1.386204
C21	C23	1.389200
C22	C24	1.388249
C22	H45	1.082286
C23	H46	1.082578
C23	C25	1.386999
C24	C26	1.387650
C24	H47	1.081794
C25	C26	1.388738
C25	H48	1.081973
C26	H49	1.081631

Solvation input


CPCM Dielectric	-0.03375904Eh
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	-1132.68372152	Eh
Nuclear Repulsion	2169.01543383	Eh
Electronic Energy	-3301.69915535	Eh
One Electron Energy	-5847.08059805	Eh
Two Electron Energy	2545.38144270	Eh
Potential Energy	-2260.33916056	Eh
Kinetic Energy	1127.65543904	Eh
Virial Ratio	2.00445906
Dispersion correction	-0.023210910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.48821	-29.71473	1.77348
y	12.38375	-13.07830	-0.69455
z	-1.49583	2.02346	0.52763
μ [Debye]			5.02351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68372152	Eh
Final Single Point Energy	-1132.70693243
CPCM Dielectric	-0.03375904	Eh
Nuclear Repulsion	2169.01543383	Eh
Dispersion correction	-0.023210910	Eh

Report data

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