Fenvalerate_CONF3_gas

Title:	Fenvalerate_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419478
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_CONF3_gas
Cl	-3.201926	-3.089195	-1.198178
O	2.281669	0.634021	0.978139
O	3.200924	0.158684	-1.003616
O	-2.344348	2.064326	-0.829710
N	2.096797	3.289041	2.940992
C	2.417517	-1.641336	0.413610
C	3.432832	-2.627630	-0.189441
C	0.988021	-1.941009	0.013150
C	4.839060	-2.347879	0.332661
C	3.032391	-4.064435	0.126428
C	2.705533	-0.209369	0.022218
C	0.578505	-1.835390	-1.312680
C	0.065175	-2.365566	0.960906
C	2.345771	2.017956	0.671629
C	-0.709860	-2.177658	-1.688621
C	-1.227559	-2.711011	0.601040
C	1.256108	2.457365	-0.276715
C	-1.601555	-2.627576	-0.728480
C	-0.043086	2.003058	-0.081613
C	1.556924	3.337412	-1.301187
C	-1.051504	2.459432	-0.918772
C	2.208136	2.711275	1.954758
C	0.539824	3.782900	-2.133287
C	-0.759887	3.354757	-1.944637
C	-2.821700	1.436442	0.289055
C	-3.470132	0.226482	0.111502
C	-2.725848	2.013362	1.548991
C	-4.035056	-0.412451	1.204795
C	-3.282869	1.358220	2.635888
C	-3.939810	0.146695	2.469545
H	2.480565	-1.710746	1.504644
H	3.434036	-2.497527	-1.275518
H	5.550768	-3.060521	-0.084764
H	5.193083	-1.351544	0.070094
H	4.880995	-2.447778	1.419925
H	3.781047	-4.759569	-0.253277
H	2.075810	-4.335832	-0.317490
H	2.956116	-4.225273	1.204216
H	1.269117	-1.486240	-2.069910
H	0.358672	-2.438748	2.000674
H	3.323385	2.275968	0.251171
H	-1.015529	-2.098102	-2.722560
H	-1.934583	-3.041122	1.348808
H	-0.261750	1.299977	0.711929
H	2.574654	3.671625	-1.454769
H	0.763014	4.471425	-2.936767
H	-1.558037	3.700887	-2.587803
H	-3.538086	-0.204634	-0.877789
H	-2.225047	2.963977	1.681682
H	-4.542252	-1.357045	1.059871
H	-3.207930	1.804916	3.618312
H	-4.378849	-0.354435	3.321729

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	1.730577
O2	C14	1.418920
O2	C11	1.343411
O3	C11	1.197168
O4	C25	1.368846
O4	C21	1.354801
N5	C22	1.148420
C6	H31	1.095056
C6	C7	1.538607
C6	C8	1.514474
C6	C11	1.512174
C7	C10	1.524643
C7	H32	1.093843
C7	C9	1.525886
C8	C12	1.391648
C8	C13	1.389293
C9	H35	1.092649
C9	H33	1.090243
C9	H34	1.089476
C10	H38	1.092389
C10	H37	1.088929
C10	H36	1.089896
C12	H39	1.082704
C12	C15	1.385050
C13	H40	1.082873
C13	C16	1.385640
C14	H41	1.095027
C14	C22	1.464942
C14	C17	1.509901
C15	H42	1.081107
C15	C18	1.385430
C16	C18	1.383639
C16	H43	1.080747
C17	C20	1.383660
C17	C19	1.390095
C19	C21	1.387811
C19	H44	1.082518
C20	H45	1.082155
C20	C23	1.387567
C21	C24	1.392496
C23	C24	1.381356
C23	H46	1.081416
C24	H47	1.081902
C25	C26	1.384194
C25	C27	1.389051
C26	H48	1.081284
C26	C28	1.386602
C27	H49	1.082625
C27	C29	1.385940
C28	C30	1.386113
C28	H50	1.081900
C29	H51	1.081809
C29	C30	1.388177
C30	H52	1.081713

Total SCF energy

	Value	Units
Total Energy	-1706.63216344	Eh
Nuclear Repulsion	3064.02844699	Eh
Electronic Energy	-4770.66061043	Eh
One Electron Energy	-8422.34590156	Eh
Two Electron Energy	3651.68529113	Eh
Potential Energy	-3407.25395446	Eh
Kinetic Energy	1700.62179102	Eh
Virial Ratio	2.00353422
Dispersion correction	-0.032815846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00422	-19.76894	0.23528
y	-9.80985	8.91984	-0.89001
z	3.98375	-4.43144	-0.44769
μ [Debye]			2.60195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63216344	Eh
Final Single Point Energy	-1706.66497928
Nuclear Repulsion	3064.02844699	Eh
Dispersion correction	-0.032815846	Eh

Report data

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