Fenpropathrin_CONF44_water

Title:	Fenpropathrin_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459585
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_CONF44_water
O	0.120346	2.423625	-0.483268
O	1.107699	0.441899	-0.770945
O	-2.783961	-2.521893	0.452372
N	-2.628759	3.897741	-1.546120
C	3.140530	1.623960	1.354147
C	3.768967	1.877361	0.022414
C	2.310630	2.269290	0.237945
C	2.838282	0.218349	1.818710
C	3.462161	2.523058	2.527739
C	4.725215	3.039056	-0.146655
C	4.150842	0.734042	-0.890277
C	1.176632	1.583546	-0.385608
C	-1.092923	1.863107	-0.971594
C	-1.749486	0.968263	0.052901
C	-1.944601	3.012461	-1.279781
C	-1.980528	-0.361823	-0.261508
C	-2.073858	1.467891	1.309268
C	-2.515464	-1.204324	0.704117
C	-2.628546	0.619159	2.253650
C	-2.841646	-0.720225	1.961971
C	-1.917627	-3.274083	-0.302747
C	-2.483930	-4.238355	-1.124369
C	-0.537486	-3.133480	-0.217874
C	-1.660270	-5.071538	-1.867489
C	0.272341	-3.967041	-0.976591
C	-0.280284	-4.937314	-1.802065
H	2.142767	3.332056	0.371590
H	1.985702	0.221785	2.500288
H	2.620380	-0.491421	1.026754
H	3.694787	-0.168877	2.374010
H	4.391088	2.205122	3.005622
H	3.569899	3.570434	2.254163
H	2.670508	2.462645	3.276655
H	4.829558	3.286700	-1.204503
H	4.404913	3.944047	0.365835
H	5.716362	2.775599	0.227859
H	5.200397	0.483674	-0.723811
H	3.577467	-0.176244	-0.750490
H	4.052145	1.030695	-1.935797
H	-0.931876	1.317717	-1.906858
H	-1.732259	-0.732753	-1.248308
H	-1.897707	2.507981	1.554459
H	-2.886891	0.997406	3.233420
H	-3.259599	-1.386807	2.705322
H	-3.560670	-4.337368	-1.177065
H	-0.089506	-2.388310	0.427579
H	-2.104674	-5.824746	-2.504705
H	1.346883	-3.856654	-0.913813
H	0.359350	-5.584205	-2.387297

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	1.422907
O1	C12	1.353148
O2	C12	1.206894
O3	C21	1.373510
O3	C18	1.368011
N4	C15	1.150100
C5	C9	1.512991
C5	C7	1.533327
C5	C6	1.494208
C5	C8	1.510932
C6	C10	1.514110
C6	C7	1.525388
C6	C11	1.511956
C7	H27	1.084210
C7	C12	1.464587
C8	H29	1.085564
C8	H30	1.091743
C8	H28	1.091537
C9	H32	1.087864
C9	H31	1.091953
C9	H33	1.091439
C10	H35	1.088232
C10	H34	1.091447
C10	H36	1.091807
C11	H37	1.091770
C11	H38	1.084859
C11	H39	1.091264
C13	H40	1.094580
C13	C15	1.463335
C13	C14	1.510434
C14	C16	1.386132
C14	C17	1.390433
C16	C18	1.388667
C16	H41	1.083052
C17	H42	1.083021
C17	C19	1.385598
C18	C20	1.386702
C19	C20	1.387241
C19	H43	1.081555
C20	H44	1.082399
C21	C23	1.389878
C21	C22	1.387654
C22	H45	1.082566
C22	C24	1.387385
C23	C25	1.387910
C23	H46	1.082855
C24	C26	1.388041
C24	H47	1.082064
C25	H48	1.082020
C25	C26	1.388608
C26	H49	1.081710

Solvation input


CPCM Dielectric	-0.03256083Eh
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	-1132.68394447	Eh
Nuclear Repulsion	2269.07044910	Eh
Electronic Energy	-3401.75439357	Eh
One Electron Energy	-6047.20621641	Eh
Two Electron Energy	2645.45182284	Eh
Potential Energy	-2260.33685826	Eh
Kinetic Energy	1127.65291379	Eh
Virial Ratio	2.00446151
Dispersion correction	-0.024928402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.05563	-30.10453	1.95110
y	2.89736	-3.52072	-0.62336
z	8.12141	-7.17650	0.94491
μ [Debye]			5.73355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68394447	Eh
Final Single Point Energy	-1132.70887287
CPCM Dielectric	-0.03256083	Eh
Nuclear Repulsion	2269.0704491	Eh
Dispersion correction	-0.024928402	Eh

Report data

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