Fenvalerate_CONF77_water

Title:	Fenvalerate_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459814
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF77_water
Cl	0.759017	-4.908488	4.037501
O	1.455382	0.449282	0.430666
O	2.984628	0.358085	-1.191512
O	-2.349639	3.489323	-1.294629
N	1.154301	2.233882	3.196359
C	1.494237	-1.514987	-0.888722
C	0.208596	-1.359951	-1.742279
C	1.294505	-2.339547	0.362687
C	0.466259	-0.536876	-3.000039
C	-0.325361	-2.734912	-2.122808
C	2.079789	-0.155909	-0.586704
C	0.214123	-2.141885	1.220702
C	2.203642	-3.346775	0.666856
C	1.808238	1.799820	0.703775
C	0.046387	-2.925084	2.350673
C	2.051950	-4.141902	1.794482
C	1.068922	2.756201	-0.200519
C	0.969939	-3.921559	2.628458
C	-0.310950	2.640281	-0.328423
C	1.765899	3.739749	-0.885501
C	-0.988409	3.523954	-1.155215
C	1.438641	2.021511	2.102322
C	1.069795	4.626001	-1.696506
C	-0.303641	4.520847	-1.839792
C	-2.981800	2.265788	-1.307464
C	-4.087382	2.095924	-0.489254
C	-2.554985	1.250784	-2.153441
C	-4.774157	0.888914	-0.520083
C	-3.241759	0.045910	-2.163994
C	-4.351164	-0.140946	-1.348809
H	2.236733	-2.019172	-1.513458
H	-0.550295	-0.845846	-1.144117
H	0.701804	0.506497	-2.786885
H	1.288358	-0.957243	-3.583473
H	-0.420168	-0.539013	-3.635477
H	-0.578250	-3.341391	-1.253481
H	0.406380	-3.287600	-2.716372
H	-1.230081	-2.632681	-2.723636
H	-0.524235	-1.378855	1.012089
H	3.046665	-3.524841	0.010742
H	2.888292	1.956252	0.624365
H	-0.799330	-2.759279	3.004039
H	2.768338	-4.923116	2.009508
H	-0.851162	1.876739	0.219654
H	2.840573	3.816713	-0.783628
H	1.603881	5.397382	-2.234470
H	-0.845494	5.205915	-2.479113
H	-4.409136	2.898711	0.161842
H	-1.699625	1.396919	-2.801005
H	-5.639055	0.754009	0.115975
H	-2.909016	-0.748308	-2.820315
H	-4.884510	-1.081903	-1.363589

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.733182
O2	C11	1.338350
O2	C14	1.422339
O3	C11	1.203626
O4	C21	1.368789
O4	C25	1.377255
N5	C22	1.150160
C6	C11	1.510357
C6	C8	1.511892
C6	H31	1.093525
C6	C7	1.550957
C7	C10	1.523296
C7	H32	1.094540
C7	C9	1.525058
C8	C12	1.393731
C8	C13	1.390524
C9	H34	1.092223
C9	H33	1.090662
C9	H35	1.090660
C10	H38	1.090855
C10	H36	1.089724
C10	H37	1.092349
C12	H39	1.082084
C12	C15	1.385053
C13	C16	1.388084
C13	H40	1.082996
C14	C17	1.509636
C14	H41	1.094209
C14	C22	1.463449
C15	H42	1.081488
C15	C18	1.386750
C16	H43	1.081547
C16	C18	1.383768
C17	C20	1.386486
C17	C19	1.390627
C19	C21	1.386872
C19	H44	1.084073
C20	H45	1.082232
C20	C23	1.388428
C21	C24	1.389730
C23	H46	1.081518
C23	C24	1.384888
C24	H47	1.082430
C25	C27	1.388554
C25	C26	1.385869
C26	H48	1.082552
C26	C28	1.389058
C27	H49	1.082744
C27	C29	1.386900
C28	H50	1.082043
C28	C30	1.387920
C29	H51	1.082708
C29	C30	1.389324
C30	H52	1.081701

Solvation input


CPCM Dielectric	-0.03943478Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64208674	Eh
Nuclear Repulsion	2993.39032976	Eh
Electronic Energy	-4700.03241650	Eh
One Electron Energy	-8280.58419500	Eh
Two Electron Energy	3580.55177850	Eh
Potential Energy	-3407.15957602	Eh
Kinetic Energy	1700.51748928	Eh
Virial Ratio	2.00360161
Dispersion correction	-0.032297435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07229	7.75405	-0.31824
y	2.47391	-2.84446	-0.37055
z	-28.71765	26.39277	-2.32487
μ [Debye]			6.03838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64208674	Eh
Final Single Point Energy	-1706.67438418
CPCM Dielectric	-0.03943478	Eh
Nuclear Repulsion	2993.39032976	Eh
Dispersion correction	-0.032297435	Eh

Report data

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