Fenvalerate_CONF2_water

Title:	Fenvalerate_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459789
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_CONF2_water
Cl	-2.784686	-2.333245	-2.018458
O	2.373082	0.659588	1.076540
O	3.642766	0.176377	-0.700203
O	-2.458848	1.113998	-0.744658
N	1.563101	3.430821	2.693987
C	2.618643	-1.617256	0.562248
C	3.675106	-2.635142	0.114508
C	1.260647	-1.807897	-0.089712
C	4.988565	-2.405682	0.853932
C	3.174152	-4.051840	0.367803
C	2.985368	-0.191751	0.237283
C	1.108990	-1.690052	-1.469393
C	0.136645	-2.071977	0.683878
C	2.189411	1.993227	0.605004
C	-0.132250	-1.841782	-2.066552
C	-1.112223	-2.237051	0.101466
C	1.079854	2.030299	-0.418085
C	-1.234098	-2.119732	-1.272895
C	-0.180927	1.562724	-0.058427
C	1.336244	2.468378	-1.707409
C	-1.198206	1.569142	-1.000114
C	1.842221	2.781316	1.786943
C	0.312271	2.447210	-2.645653
C	-0.952394	2.006294	-2.298259
C	-2.991440	1.156799	0.519873
C	-3.756381	0.068447	0.914887
C	-2.845188	2.260481	1.351686
C	-4.366840	0.078835	2.161163
C	-3.450148	2.250809	2.600441
C	-4.208923	1.163221	3.012778
H	2.489467	-1.704372	1.645196
H	3.847786	-2.515862	-0.959339
H	5.737164	-3.133221	0.538078
H	5.407151	-1.414899	0.674979
H	4.852368	-2.520102	1.931658
H	2.936548	-4.201664	1.423615
H	3.939586	-4.779364	0.095454
H	2.280657	-4.285753	-0.211543
H	1.962261	-1.479178	-2.101557
H	0.231014	-2.158711	1.759014
H	3.112267	2.409446	0.191052
H	-0.233264	-1.746380	-3.138997
H	-1.973523	-2.454848	0.717993
H	-0.360310	1.203840	0.948168
H	2.322175	2.822660	-1.978175
H	0.499679	2.782710	-3.656629
H	-1.751937	1.998924	-3.028095
H	-3.879948	-0.776097	0.249193
H	-2.269030	3.121829	1.038461
H	-4.962604	-0.771330	2.466543
H	-3.330923	3.107505	3.250558
H	-4.677865	1.164198	3.987528

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	1.733717
O2	C11	1.343140
O2	C14	1.426420
O3	C11	1.202735
O4	C25	1.372780
O4	C21	1.364416
N5	C22	1.149997
C6	C11	1.507367
C6	H31	1.094099
C6	C7	1.533844
C6	C8	1.518403
C7	C10	1.523859
C7	H32	1.094163
C7	C9	1.524655
C8	C12	1.392985
C8	C13	1.389806
C9	H35	1.092307
C9	H33	1.090632
C9	H34	1.090362
C10	H36	1.092539
C10	H38	1.090271
C10	H37	1.090575
C12	H39	1.082668
C12	C15	1.385748
C13	H40	1.082749
C13	C16	1.387849
C14	C22	1.462397
C14	C17	1.509703
C14	H41	1.093736
C15	H42	1.081408
C15	C18	1.386080
C16	C18	1.384733
C16	H43	1.081378
C17	C20	1.385643
C17	C19	1.391959
C19	H44	1.083609
C19	C21	1.386244
C20	H45	1.082077
C20	C23	1.388982
C21	C24	1.391656
C23	H46	1.081552
C23	C24	1.383643
C24	H47	1.082582
C25	C27	1.389754
C25	C26	1.387689
C26	H48	1.082438
C26	C28	1.387794
C27	H49	1.082584
C27	C29	1.387609
C28	H50	1.082115
C28	C30	1.387832
C29	H51	1.082033
C29	C30	1.388744
C30	H52	1.081686

Solvation input


CPCM Dielectric	-0.03594338Eh
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	-1706.64328406	Eh
Nuclear Repulsion	3107.12879181	Eh
Electronic Energy	-4813.77207588	Eh
One Electron Energy	-8509.30038939	Eh
Two Electron Energy	3695.52831351	Eh
Potential Energy	-3407.17335360	Eh
Kinetic Energy	1700.53006954	Eh
Virial Ratio	2.00359489
Dispersion correction	-0.034908046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.98942	-18.46641	0.52300
y	-10.97750	9.96656	-1.01094
z	8.18337	-8.44491	-0.26154
μ [Debye]			2.96851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64328406	Eh
Final Single Point Energy	-1706.67819211
CPCM Dielectric	-0.03594338	Eh
Nuclear Repulsion	3107.12879181	Eh
Dispersion correction	-0.034908046	Eh

Report data

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