Fenvalerate_CONF4_gas

Title:	Fenvalerate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412655
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_CONF4_gas
Cl	-3.088556	-2.533321	-0.550549
O	2.722311	0.715884	0.517132
O	3.491026	-0.202695	-1.382409
O	-1.993610	1.383535	-1.184264
N	4.384553	3.536824	1.154447
C	2.785262	-1.625568	0.439603
C	3.704167	-2.767603	-0.016423
C	1.310053	-1.876621	0.193013
C	5.162122	-2.453640	0.305782
C	3.287418	-4.076304	0.645397
C	3.079875	-0.319111	-0.263899
C	0.837109	-2.146248	-1.088802
C	0.393062	-1.799954	1.233322
C	2.651579	2.011695	-0.067708
C	-0.512933	-2.346816	-1.323320
C	-0.961067	-1.999607	1.014154
C	1.228006	2.511023	0.029822
C	-1.408548	-2.275112	-0.267255
C	0.240133	1.738548	-0.573412
C	0.885325	3.681114	0.687827
C	-1.080814	2.143917	-0.521564
C	3.617820	2.864977	0.625524
C	-0.445236	4.078755	0.731193
C	-1.433882	3.321010	0.131787
C	-3.153438	1.009365	-0.570782
C	-3.246151	0.794427	0.798310
C	-4.249458	0.791005	-1.393340
C	-4.447716	0.356543	1.334512
C	-5.439604	0.344993	-0.843660
C	-5.547221	0.127182	0.522152
H	2.927322	-1.476279	1.514918
H	3.609442	-2.879503	-1.100305
H	5.521740	-1.563450	-0.208874
H	5.303221	-2.305063	1.378893
H	5.806566	-3.280372	0.005967
H	3.350247	-4.003570	1.733788
H	3.946687	-4.887157	0.334846
H	2.267896	-4.363758	0.390477
H	1.524821	-2.194135	-1.924061
H	0.737371	-1.578714	2.235847
H	2.955164	1.962623	-1.118765
H	-0.868438	-2.554928	-2.322860
H	-1.664623	-1.940062	1.832892
H	0.477250	0.818020	-1.093624
H	1.640999	4.289779	1.166388
H	-0.711493	4.995912	1.238979
H	-2.467521	3.640307	0.164850
H	-2.390872	0.954705	1.441747
H	-4.158069	0.960322	-2.458135
H	-4.518750	0.186805	2.400939
H	-6.289873	0.170900	-1.489776
H	-6.478482	-0.219708	0.948599

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	1.723181
O2	C11	1.345019
O2	C14	1.423435
O3	C11	1.197356
O4	C21	1.360349
O4	C25	1.364392
N5	C22	1.148485
C6	C11	1.512793
C6	H31	1.094884
C6	C8	1.516600
C6	C7	1.535119
C7	C9	1.525786
C7	H32	1.093753
C7	C10	1.524593
C8	C12	1.392632
C8	C13	1.388882
C9	H34	1.092498
C9	H35	1.090267
C9	H33	1.089327
C10	H36	1.092627
C10	H38	1.089513
C10	H37	1.090211
C12	H39	1.083004
C12	C15	1.384861
C13	H40	1.082844
C13	C16	1.386204
C14	C17	1.511754
C14	H41	1.095122
C14	C22	1.463654
C15	C18	1.386557
C15	H42	1.081099
C16	H43	1.081142
C16	C18	1.384973
C17	C20	1.385465
C17	C19	1.391583
C19	C21	1.382720
C19	H44	1.083613
C20	H45	1.081914
C20	C23	1.389385
C21	C24	1.391788
C23	C24	1.382348
C23	H46	1.081627
C24	H47	1.082337
C25	C27	1.387639
C25	C26	1.388959
C26	H48	1.082221
C26	C28	1.386728
C27	H49	1.082039
C27	C29	1.384746
C28	C30	1.386163
C28	H50	1.082185
C29	C30	1.387251
C29	H51	1.082004
C30	H52	1.081405

Total SCF energy

	Value	Units
Total Energy	-1706.63019659	Eh
Nuclear Repulsion	3052.46354883	Eh
Electronic Energy	-4759.09374542	Eh
One Electron Energy	-8399.19132220	Eh
Two Electron Energy	3640.09757678	Eh
Potential Energy	-3407.23999922	Eh
Kinetic Energy	1700.60980262	Eh
Virial Ratio	2.00354014
Dispersion correction	-0.033414909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23711	-15.33923	-1.10212
y	-10.86467	10.12487	-0.73980
z	5.92839	-5.65168	0.27671
μ [Debye]			3.44650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63019659	Eh
Final Single Point Energy	-1706.6636115
Nuclear Repulsion	3052.46354883	Eh
Dispersion correction	-0.033414909	Eh

Report data

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