Fenpropathrin_CONF734_water

Title:	Fenpropathrin_CONF734_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459666
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_CONF734_water
O	0.576130	1.897246	0.440029
O	0.290988	3.373454	-1.203440
O	-1.984033	-2.470886	-1.127242
N	-1.064127	1.068818	3.171267
C	3.564676	2.018996	0.080409
C	3.191384	1.222589	-1.131215
C	2.465018	2.538781	-0.837359
C	3.291252	1.500446	1.475381
C	4.835459	2.844172	0.067451
C	4.085869	1.229170	-2.351569
C	2.466644	-0.098174	-1.003986
C	1.025950	2.649904	-0.571016
C	-0.818851	1.937850	0.717450
C	-1.614275	1.062063	-0.220257
C	-0.939846	1.454306	2.094737
C	-1.404313	-0.312705	-0.213946
C	-2.533141	1.633339	-1.088730
C	-2.147969	-1.114506	-1.066687
C	-3.252724	0.819073	-1.952031
C	-3.070434	-0.553594	-1.941555
C	-1.713193	-3.185424	0.015891
C	-2.371130	-2.935432	1.214102
C	-0.793267	-4.218167	-0.088680
C	-2.087419	-3.726840	2.317552
C	-0.529331	-5.009508	1.020620
C	-1.168342	-4.764314	2.228067
H	2.774448	3.351838	-1.485433
H	3.057394	2.322438	2.153728
H	2.491257	0.771180	1.549526
H	4.197052	1.021357	1.852253
H	5.704460	2.213072	0.263657
H	5.006001	3.365297	-0.872556
H	4.795756	3.600845	0.853252
H	4.532981	2.199716	-2.556228
H	4.895560	0.506353	-2.232277
H	3.517123	0.940696	-3.237374
H	1.861081	-0.205851	-0.109511
H	1.814478	-0.257126	-1.864671
H	3.196671	-0.909917	-0.997532
H	-1.198446	2.963775	0.694715
H	-0.676646	-0.753280	0.458107
H	-2.691097	2.703660	-1.088707
H	-3.969260	1.256218	-2.634108
H	-3.639574	-1.190944	-2.605889
H	-3.097481	-2.136454	1.293726
H	-0.294613	-4.404966	-1.031288
H	-2.595330	-3.530419	3.252654
H	0.184294	-5.818709	0.937230
H	-0.954955	-5.378700	3.092328

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	1.338299
O1	C13	1.422878
O2	C12	1.209816
O3	C21	1.375017
O3	C18	1.367592
N4	C15	1.150202
C5	C9	1.515247
C5	C7	1.523720
C5	C8	1.513143
C5	C6	1.497212
C6	C11	1.511903
C6	C10	1.513080
C6	C7	1.531770
C7	C12	1.467721
C7	H27	1.084808
C8	H29	1.085043
C8	H30	1.091802
C8	H28	1.091107
C9	H33	1.091611
C9	H31	1.091763
C9	H32	1.088241
C10	H36	1.091485
C10	H35	1.091922
C10	H34	1.088005
C11	H39	1.091745
C11	H38	1.091497
C11	H37	1.085535
C13	C14	1.509635
C13	C15	1.464710
C13	H40	1.094135
C14	C16	1.390723
C14	C17	1.387414
C16	H41	1.084094
C16	C18	1.386750
C17	H42	1.081914
C17	C19	1.387846
C18	C20	1.389589
C19	C20	1.384758
C19	H43	1.081549
C20	H44	1.082347
C21	C22	1.389635
C21	C23	1.386996
C22	C24	1.387235
C22	H45	1.082724
C23	H46	1.082617
C23	C25	1.387959
C24	C26	1.388907
C24	H47	1.082114
C25	C26	1.387942
C25	H48	1.082137
C26	H49	1.081643

Solvation input


CPCM Dielectric	-0.03395130Eh
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	-1132.68095074	Eh
Nuclear Repulsion	2288.22574556	Eh
Electronic Energy	-3420.90669630	Eh
One Electron Energy	-6085.35750910	Eh
Two Electron Energy	2664.45081280	Eh
Potential Energy	-2260.33597435	Eh
Kinetic Energy	1127.65502361	Eh
Virial Ratio	2.00445697
Dispersion correction	-0.026042988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96787	-26.02316	0.94470
y	2.37455	-2.68391	-0.30936
z	-3.74772	2.98141	-0.76631
μ [Debye]			3.19035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68095074	Eh
Final Single Point Energy	-1132.70699373
CPCM Dielectric	-0.0339513	Eh
Nuclear Repulsion	2288.22574556	Eh
Dispersion correction	-0.026042988	Eh

Report data

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