Fenpropathrin_CONF4_water

Title:	Fenpropathrin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459582
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_CONF4_water
O	0.089639	1.944008	0.772829
O	0.711743	2.064368	-1.369201
O	-2.364277	-2.291517	-0.668945
N	-2.252963	3.349276	2.614709
C	2.918985	0.019593	-0.265467
C	3.597000	1.347433	-0.374173
C	2.243673	1.266623	0.318100
C	2.337723	-0.653916	-1.485898
C	3.385085	-0.999727	0.749435
C	4.759994	1.675051	0.538074
C	3.764719	2.028932	-1.713427
C	0.992242	1.795103	-0.227839
C	-1.196301	2.405449	0.417694
C	-2.107249	1.330874	-0.146557
C	-1.772406	2.927060	1.658909
C	-1.750822	-0.010425	-0.108799
C	-3.325900	1.730575	-0.677626
C	-2.635756	-0.955588	-0.616609
C	-4.201352	0.773049	-1.166677
C	-3.864818	-0.569292	-1.138259
C	-1.291177	-2.821981	0.012099
C	-1.244128	-2.800269	1.399480
C	-0.296417	-3.441143	-0.727664
C	-0.178160	-3.407785	2.046935
C	0.757691	-4.058146	-0.066930
C	0.822870	-4.039217	1.319190
H	2.283557	1.317995	1.400281
H	1.985140	0.022933	-2.258161
H	3.094254	-1.297733	-1.939191
H	1.498698	-1.291542	-1.201091
H	3.692988	-0.559186	1.695304
H	2.581975	-1.706699	0.967059
H	4.227624	-1.572362	0.356205
H	4.901987	2.756187	0.588468
H	4.625987	1.320206	1.557984
H	5.683437	1.240179	0.150679
H	3.746582	3.113728	-1.594725
H	4.741781	1.765363	-2.123297
H	3.022829	1.767159	-2.460499
H	-1.139736	3.243333	-0.286336
H	-0.801702	-0.319914	0.308458
H	-3.592088	2.779952	-0.706466
H	-5.155341	1.074755	-1.577586
H	-4.544810	-1.317282	-1.525264
H	-2.030839	-2.321117	1.968855
H	-0.350437	-3.447550	-1.808882
H	-0.136145	-3.393522	3.128008
H	1.533634	-4.545685	-0.642206
H	1.648317	-4.515251	1.831214

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	1.411627
O1	C12	1.355803
O2	C12	1.205774
O3	C21	1.377228
O3	C18	1.364238
N4	C15	1.150111
C5	C8	1.510275
C5	C9	1.512048
C5	C6	1.494885
C5	C7	1.533519
C6	C11	1.512009
C6	C7	1.522257
C6	C10	1.513963
C7	C12	1.464042
C7	H27	1.084134
C8	H29	1.091931
C8	H30	1.091625
C8	H28	1.085739
C9	H33	1.091976
C9	H32	1.091859
C9	H31	1.087910
C10	H36	1.091758
C10	H35	1.088159
C10	H34	1.091584
C11	H37	1.091422
C11	H38	1.091839
C11	H39	1.084916
C13	H40	1.095859
C13	C15	1.464442
C13	C14	1.517536
C14	C16	1.388362
C14	C17	1.388130
C16	C18	1.390796
C16	H41	1.081996
C17	H42	1.082996
C17	C19	1.386522
C18	C20	1.389941
C19	H43	1.081650
C19	C20	1.384176
C20	H44	1.082428
C21	C22	1.388348
C21	C23	1.385698
C22	H45	1.082908
C22	C24	1.387286
C23	C25	1.388671
C23	H46	1.082586
C24	H47	1.081983
C24	C26	1.389381
C25	H48	1.082000
C25	C26	1.387781
C26	H49	1.081730

Solvation input


CPCM Dielectric	-0.03329742Eh
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	-1132.68363434	Eh
Nuclear Repulsion	2330.38746213	Eh
Electronic Energy	-3463.07109647	Eh
One Electron Energy	-6169.52765277	Eh
Two Electron Energy	2706.45655630	Eh
Potential Energy	-2260.32996861	Eh
Kinetic Energy	1127.64633427	Eh
Virial Ratio	2.00446709
Dispersion correction	-0.027620341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.79281	-28.11084	1.68197
y	-4.91410	3.73446	-1.17964
z	-4.48093	4.02248	-0.45844
μ [Debye]			5.35031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68363434	Eh
Final Single Point Energy	-1132.71125468
CPCM Dielectric	-0.03329742	Eh
Nuclear Repulsion	2330.38746213	Eh
Dispersion correction	-0.027620341	Eh

Report data

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