Fenpropathrin_CONF238_water

Title:	Fenpropathrin_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459544
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_CONF238_water
O	0.394149	2.108083	-0.789828
O	1.802438	0.444741	-0.312197
O	-1.905707	-2.888150	1.375297
N	-2.487343	2.428641	-2.363700
C	3.488116	2.703495	1.100049
C	4.001449	2.697282	-0.302390
C	2.492161	2.741410	-0.060941
C	3.603472	1.479701	1.979288
C	3.561527	3.967761	1.928844
C	4.592261	3.957689	-0.895920
C	4.660899	1.469472	-0.886574
C	1.591779	1.631346	-0.378512
C	-0.594357	1.139050	-1.103943
C	-1.177762	0.472880	0.120618
C	-1.642548	1.877391	-1.811036
C	-1.258995	-0.909883	0.159305
C	-1.632970	1.242470	1.185445
C	-1.825024	-1.526066	1.268385
C	-2.170752	0.610430	2.295003
C	-2.278397	-0.772377	2.340271
C	-2.226469	-3.630640	0.262556
C	-3.248904	-3.250400	-0.597660
C	-1.524278	-4.808345	0.056510
C	-3.556948	-4.060459	-1.680637
C	-1.852047	-5.615114	-1.024730
C	-2.861466	-5.242292	-1.901020
H	2.041259	3.712730	-0.230026
H	2.775596	1.445540	2.689805
H	3.620843	0.532818	1.449498
H	4.525725	1.543676	2.560141
H	3.354775	4.872466	1.361041
H	2.836703	3.923742	2.743690
H	4.552120	4.072591	2.376035
H	4.578022	3.900673	-1.985765
H	4.057588	4.862198	-0.613351
H	5.633075	4.073371	-0.586810
H	4.496882	1.428478	-1.964804
H	5.738854	1.532855	-0.725455
H	4.326796	0.525864	-0.467690
H	-0.206072	0.385270	-1.796528
H	-0.883542	-1.495973	-0.670889
H	-1.573626	2.323086	1.153006
H	-2.526562	1.198453	3.130217
H	-2.711336	-1.263307	3.202303
H	-3.805644	-2.337196	-0.428475
H	-0.731171	-5.091811	0.736609
H	-4.352577	-3.765307	-2.351981
H	-1.303961	-6.534145	-1.185579
H	-3.108356	-5.870076	-2.746588

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	1.419450
O1	C12	1.353062
O2	C12	1.206982
O3	C18	1.368654
O3	C21	1.375635
N4	C15	1.150214
C5	C6	1.493447
C5	C7	1.530118
C5	C9	1.513492
C5	C8	1.511304
C6	C7	1.529116
C6	C10	1.513262
C6	C11	1.511179
C7	H27	1.084142
C7	C12	1.464166
C8	H30	1.091803
C8	H29	1.085157
C8	H28	1.091504
C9	H33	1.091899
C9	H31	1.087951
C9	H32	1.091458
C10	H34	1.091428
C10	H36	1.091891
C10	H35	1.088052
C11	H37	1.091404
C11	H38	1.091771
C11	H39	1.085120
C13	H40	1.094817
C13	C14	1.511189
C13	C15	1.464183
C14	C16	1.385687
C14	C17	1.390446
C16	C18	1.389291
C16	H41	1.083369
C17	H42	1.082730
C17	C19	1.385570
C18	C20	1.386555
C19	C20	1.387729
C19	H43	1.081644
C20	H44	1.082381
C21	C22	1.389218
C21	C23	1.386548
C22	H45	1.082832
C22	C24	1.387057
C23	H46	1.082546
C23	C25	1.388304
C24	C26	1.388882
C24	H47	1.082055
C25	C26	1.387735
C25	H48	1.082076
C26	H49	1.081690

Solvation input


CPCM Dielectric	-0.03359483Eh
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	-1132.68429415	Eh
Nuclear Repulsion	2217.56884072	Eh
Electronic Energy	-3350.25313487	Eh
One Electron Energy	-5944.35739211	Eh
Two Electron Energy	2594.10425724	Eh
Potential Energy	-2260.34112556	Eh
Kinetic Energy	1127.65683141	Eh
Virial Ratio	2.00445833
Dispersion correction	-0.023750080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.19746	-27.82473	1.37274
y	13.31865	-13.13221	0.18644
z	5.19027	-4.51658	0.67369
μ [Debye]			3.91554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68429415	Eh
Final Single Point Energy	-1132.70804423
CPCM Dielectric	-0.03359483	Eh
Nuclear Repulsion	2217.56884072	Eh
Dispersion correction	-0.023750080	Eh

Report data

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