Fenpropathrin_CONF270_water

Title:	Fenpropathrin_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459552
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_CONF270_water
O	0.386425	1.489705	0.663722
O	0.743598	2.651399	-1.210019
O	-2.899223	-2.510339	-0.404979
N	-1.787330	1.821656	3.123407
C	3.517557	1.239154	-1.358797
C	3.775077	2.238674	-0.276221
C	2.519891	1.362208	-0.213573
C	3.175129	1.685749	-2.761934
C	4.301146	-0.056248	-1.389263
C	4.820373	1.960199	0.780851
C	3.652584	3.720887	-0.540343
C	1.169552	1.916228	-0.352978
C	-0.976699	1.898429	0.640707
C	-1.809971	0.990075	-0.229381
C	-1.417594	1.847870	2.034874
C	-1.950563	-0.347801	0.126446
C	-2.392131	1.482679	-1.386472
C	-2.679774	-1.194064	-0.694683
C	-3.129239	0.624582	-2.192578
C	-3.270931	-0.710338	-1.857722
C	-2.056212	-3.174957	0.458107
C	-2.622542	-3.812865	1.549986
C	-0.692218	-3.254696	0.209259
C	-1.809844	-4.548667	2.402472
C	0.109643	-3.981978	1.076019
C	-0.443919	-4.630591	2.173039
H	2.574261	0.569403	0.524297
H	4.091898	1.719600	-3.354003
H	2.508578	0.966909	-3.241165
H	2.711514	2.663953	-2.831927
H	3.774362	-0.796187	-1.994512
H	5.281663	0.100546	-1.843040
H	4.454910	-0.495295	-0.405773
H	4.625975	2.560503	1.671107
H	4.852725	0.918768	1.093837
H	5.812946	2.229271	0.413930
H	3.391113	4.244410	0.381044
H	4.615989	4.111744	-0.873338
H	2.915849	3.993762	-1.290032
H	-1.077582	2.936598	0.311170
H	-1.501764	-0.717053	1.040956
H	-2.276337	2.524060	-1.655839
H	-3.590620	0.997840	-3.096755
H	-3.842118	-1.379189	-2.488852
H	-3.687921	-3.739795	1.727583
H	-0.259266	-2.759129	-0.650748
H	-2.249383	-5.051295	3.253883
H	1.173108	-4.045734	0.887214
H	0.186793	-5.199278	2.843130

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	1.352364
O1	C13	1.423268
O2	C12	1.206827
O3	C21	1.377426
O3	C18	1.365528
N4	C15	1.149911
C5	C8	1.511786
C5	C9	1.514268
C5	C7	1.523817
C5	C6	1.495770
C6	C10	1.512479
C6	C11	1.510536
C6	C7	1.532191
C7	H27	1.084411
C7	C12	1.466215
C8	H28	1.091859
C8	H29	1.091184
C8	H30	1.084768
C9	H33	1.087961
C9	H31	1.091484
C9	H32	1.091747
C10	H34	1.091197
C10	H36	1.091894
C10	H35	1.087927
C11	H39	1.085943
C11	H38	1.091698
C11	H37	1.091512
C13	C14	1.508808
C13	C15	1.463095
C13	H40	1.093877
C14	C16	1.391507
C14	C17	1.385795
C16	H41	1.083557
C16	C18	1.386421
C17	C19	1.389052
C17	H42	1.081869
C18	C20	1.391444
C19	H43	1.081541
C19	C20	1.383552
C20	H44	1.082562
C21	C23	1.388799
C21	C22	1.385589
C22	H45	1.082549
C22	C24	1.388746
C23	C25	1.386792
C23	H46	1.082888
C24	H47	1.082003
C24	C26	1.387481
C25	C26	1.389454
C25	H48	1.081975
C26	H49	1.081769

Solvation input


CPCM Dielectric	-0.03251770Eh
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	-1132.68430268	Eh
Nuclear Repulsion	2250.96872511	Eh
Electronic Energy	-3383.65302779	Eh
One Electron Energy	-6010.98255297	Eh
Two Electron Energy	2627.32952518	Eh
Potential Energy	-2260.34128157	Eh
Kinetic Energy	1127.65697889	Eh
Virial Ratio	2.00445820
Dispersion correction	-0.023915286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.13827	-30.45594	1.68232
y	5.93295	-6.49411	-0.56116
z	-8.81110	7.73478	-1.07632
μ [Debye]			5.27298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68430268	Eh
Final Single Point Energy	-1132.70821797
CPCM Dielectric	-0.0325177	Eh
Nuclear Repulsion	2250.96872511	Eh
Dispersion correction	-0.023915286	Eh

Report data

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