Fenvalerate_CONF27_gas

Title:	Fenvalerate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419479
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF27_gas
Cl	-2.888960	-3.361273	-0.697333
O	2.160695	0.639635	1.052374
O	3.628438	0.478244	-0.624307
O	-2.314324	1.854247	-1.301823
N	1.266369	3.059777	3.121439
C	2.744175	-1.536096	0.409024
C	3.777679	-2.385189	-0.362406
C	1.310512	-1.938731	0.150095
C	3.831205	-3.795337	0.217553
C	3.550546	-2.447286	-1.868354
C	2.920504	-0.049365	0.184009
C	0.617282	-1.489183	-0.970817
C	0.663957	-2.812452	1.016418
C	2.094709	2.046514	0.859799
C	-0.673678	-1.916412	-1.232768
C	-0.626685	-3.252260	0.768632
C	1.156098	2.404677	-0.266548
C	-1.284500	-2.805340	-0.363866
C	-0.155511	1.945077	-0.221963
C	1.607740	3.162228	-1.333754
C	-1.025037	2.271849	-1.252638
C	1.628257	2.598532	2.133785
C	0.729755	3.475996	-2.362378
C	-0.580883	3.039634	-2.326118
C	-2.947096	1.466724	-0.147532
C	-3.102711	2.348038	0.914027
C	-3.465330	0.185122	-0.087424
C	-3.780663	1.928334	2.047427
C	-4.146036	-0.222217	1.050519
C	-4.302930	0.644154	2.120905
H	2.934203	-1.691856	1.477979
H	4.751633	-1.917281	-0.189313
H	4.043230	-3.788995	1.288442
H	2.891811	-4.329313	0.064949
H	4.617006	-4.375831	-0.266434
H	4.371551	-2.989469	-2.339132
H	3.512287	-1.460576	-2.326173
H	2.630498	-2.978615	-2.115307
H	1.080443	-0.795419	-1.661966
H	1.174955	-3.161441	1.905247
H	3.089071	2.457652	0.658125
H	-1.195586	-1.560851	-2.110384
H	-1.113426	-3.934971	1.450989
H	-0.491997	1.338219	0.609735
H	2.635420	3.498506	-1.369457
H	1.071097	4.068530	-3.200317
H	-1.270789	3.286352	-3.122276
H	-2.696929	3.350120	0.857992
H	-3.343264	-0.485520	-0.926359
H	-3.900705	2.611742	2.877278
H	-4.541903	-1.227750	1.096840
H	-4.830860	0.322783	3.008524

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	1.730478
O2	C11	1.343908
O2	C14	1.421530
O3	C11	1.197045
O4	C25	1.372211
O4	C21	1.356124
N5	C22	1.148551
C6	C11	1.513966
C6	H31	1.096830
C6	C8	1.511472
C6	C7	1.544083
C7	C10	1.524246
C7	H32	1.094297
C7	C9	1.525692
C8	C13	1.389941
C8	C12	1.392517
C9	H34	1.091274
C9	H33	1.091695
C9	H35	1.090275
C10	H36	1.090708
C10	H38	1.090772
C10	H37	1.088420
C12	C15	1.384818
C12	H39	1.083288
C13	C16	1.385852
C13	H40	1.083019
C14	H41	1.094743
C14	C22	1.464698
C14	C17	1.509281
C15	H42	1.081213
C15	C18	1.385022
C16	H43	1.081028
C16	C18	1.383839
C17	C20	1.384483
C17	C19	1.390517
C19	C21	1.387496
C19	H44	1.083153
C20	H45	1.081889
C20	C23	1.388299
C21	C24	1.392525
C23	H46	1.081551
C23	C24	1.381846
C24	H47	1.081992
C25	C26	1.388466
C25	C27	1.383721
C26	H48	1.082574
C26	C28	1.385773
C27	C29	1.387155
C27	H49	1.080959
C28	C30	1.388265
C28	H50	1.081716
C29	C30	1.385980
C29	H51	1.081644
C30	H52	1.081599

Total SCF energy

	Value	Units
Total Energy	-1706.62952614	Eh
Nuclear Repulsion	3065.73311845	Eh
Electronic Energy	-4772.36264458	Eh
One Electron Energy	-8425.80753285	Eh
Two Electron Energy	3653.44488827	Eh
Potential Energy	-3407.23956634	Eh
Kinetic Energy	1700.61004021	Eh
Virial Ratio	2.00353960
Dispersion correction	-0.033216251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72523	-18.28321	0.44202
y	-7.96307	7.25842	-0.70464
z	-2.64162	2.13064	-0.51099
μ [Debye]			2.48136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62952614	Eh
Final Single Point Energy	-1706.66274239
Nuclear Repulsion	3065.73311845	Eh
Dispersion correction	-0.033216251	Eh

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