Fenvalerate_CONF8_gas

Title:	Fenvalerate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412647
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_CONF8_gas
Cl	-2.604366	-1.958314	1.631854
O	3.098709	0.716762	0.159515
O	2.925784	-0.125643	-1.914214
O	-2.076639	0.514608	-1.018612
N	3.794750	3.886821	0.895046
C	3.172131	-1.620656	-0.030870
C	3.767011	-2.731708	-0.900768
C	1.734768	-1.825785	0.415095
C	5.215001	-2.413252	-1.262003
C	3.683513	-4.073755	-0.181912
C	3.089722	-0.284494	-0.738971
C	0.760944	-2.267853	-0.475022
C	1.339374	-1.435716	1.688990
C	2.458034	1.936919	-0.213049
C	-0.570979	-2.332202	-0.102053
C	0.010481	-1.484342	2.074276
C	1.023088	1.878864	0.251353
C	-0.938280	-1.930936	1.171169
C	0.081740	1.309967	-0.596739
C	0.655885	2.284145	1.527549
C	-1.222859	1.131164	-0.160526
C	3.215031	3.020738	0.412513
C	-0.653678	2.111554	1.946724
C	-1.597542	1.529001	1.117349
C	-3.396957	0.869517	-1.037983
C	-4.337391	-0.148150	-1.061282
C	-3.792763	2.199953	-1.093597
C	-5.684482	0.169965	-1.144779
C	-5.143201	2.503754	-1.164739
C	-6.094111	1.493828	-1.190647
H	3.794166	-1.507329	0.863128
H	3.197104	-2.795875	-1.831804
H	5.307104	-1.492352	-1.836966
H	5.831628	-2.315866	-0.365332
H	5.643862	-3.213886	-1.865224
H	2.657383	-4.358041	0.049023
H	4.239400	-4.050839	0.758410
H	4.115137	-4.863995	-0.796874
H	1.031622	-2.551039	-1.483962
H	2.076486	-1.067892	2.391369
H	2.506307	2.078080	-1.296925
H	-1.319039	-2.668568	-0.805717
H	-0.284518	-1.162363	3.062882
H	0.352454	0.991954	-1.595855
H	1.380045	2.737827	2.191859
H	-0.944084	2.426643	2.940039
H	-2.611256	1.378865	1.464115
H	-4.011589	-1.178109	-1.010813
H	-3.054967	2.992176	-1.086075
H	-6.417230	-0.625785	-1.164546
H	-5.451593	3.539943	-1.207922
H	-7.146174	1.737432	-1.249399

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	1.728821
O2	C11	1.345315
O2	C14	1.427603
O3	C11	1.197207
O4	C21	1.358452
O4	C25	1.367324
N5	C22	1.148482
C6	H31	1.094990
C6	C8	1.518873
C6	C7	1.531353
C6	C11	1.514440
C7	H32	1.093499
C7	C9	1.525969
C7	C10	1.524735
C8	C12	1.391426
C8	C13	1.389712
C9	H34	1.092580
C9	H35	1.090327
C9	H33	1.089551
C10	H37	1.092585
C10	H36	1.089538
C10	H38	1.090393
C12	H39	1.082322
C12	C15	1.384654
C13	H40	1.082573
C13	C16	1.384473
C14	C17	1.509341
C14	H41	1.094095
C14	C22	1.462544
C15	H42	1.080684
C15	C18	1.384564
C16	H43	1.080757
C16	C18	1.383906
C17	C19	1.388899
C17	C20	1.388440
C19	C21	1.387166
C19	H44	1.082890
C20	C23	1.385803
C20	H45	1.082378
C21	C24	1.389830
C23	H46	1.081800
C23	C24	1.384959
C24	H47	1.081852
C25	C26	1.385859
C25	C27	1.389178
C26	H48	1.081439
C26	C28	1.386659
C27	C29	1.386016
C27	H49	1.082597
C28	H50	1.081910
C28	C30	1.386547
C29	H51	1.081970
C29	C30	1.387390
C30	H52	1.081495

Total SCF energy

	Value	Units
Total Energy	-1706.62815623	Eh
Nuclear Repulsion	3083.08393959	Eh
Electronic Energy	-4789.71209582	Eh
One Electron Energy	-8460.44974389	Eh
Two Electron Energy	3670.73764807	Eh
Potential Energy	-3407.25136910	Eh
Kinetic Energy	1700.62321287	Eh
Virial Ratio	2.00353103
Dispersion correction	-0.035183365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96791	-14.85774	-0.88983
y	-11.63792	10.65089	-0.98703
z	-6.46716	6.61133	0.14417
μ [Debye]			3.39767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62815623	Eh
Final Single Point Energy	-1706.6633396
Nuclear Repulsion	3083.08393959	Eh
Dispersion correction	-0.035183365	Eh

Report data

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