Fenvalerate_CONF16_gas

Title:	Fenvalerate_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419487
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_CONF16_gas
Cl	-2.666981	-2.873682	0.853824
O	2.924652	0.697375	0.678333
O	3.336483	0.265720	-1.477222
O	-2.099911	0.771403	0.234053
N	2.606178	3.382521	2.579349
C	3.164027	-1.564051	0.105300
C	3.904845	-2.514022	-0.846748
C	1.699540	-1.905442	0.290843
C	5.389729	-2.170792	-0.918951
C	3.720772	-3.960793	-0.399121
C	3.187534	-0.122694	-0.354764
C	0.813134	-1.835405	-0.780040
C	1.206760	-2.267321	1.537497
C	2.574152	2.031691	0.342562
C	-0.529583	-2.128149	-0.613877
C	-0.134486	-2.566924	1.719440
C	1.212526	2.106000	-0.308730
C	-0.995308	-2.496685	0.637722
C	0.142533	1.430208	0.260596
C	1.042474	2.846517	-1.468587
C	-1.105179	1.493147	-0.343472
C	2.595113	2.773189	1.605761
C	-0.209945	2.908834	-2.057859
C	-1.286695	2.233511	-1.507621
C	-3.400093	1.167516	0.068836
C	-4.303079	0.255330	-0.452639
C	-3.815371	2.434887	0.457169
C	-5.636318	0.616227	-0.582704
C	-5.148239	2.785385	0.314316
C	-6.062890	1.880252	-0.206185
H	3.647853	-1.612879	1.087255
H	3.476618	-2.402954	-1.847299
H	5.568412	-1.166805	-1.300487
H	5.858190	-2.249105	0.065153
H	5.909560	-2.864542	-1.580483
H	4.265033	-4.635492	-1.060397
H	2.675156	-4.266108	-0.403756
H	4.106491	-4.113746	0.611778
H	1.163696	-1.533635	-1.759260
H	1.876712	-2.316710	2.386841
H	3.323477	2.476386	-0.321073
H	-1.209335	-2.061046	-1.451652
H	-0.505604	-2.848590	2.695027
H	0.262113	0.844915	1.164444
H	1.882985	3.358951	-1.917978
H	-0.349650	3.477123	-2.967749
H	-2.255787	2.278985	-1.986488
H	-3.964373	-0.732066	-0.735276
H	-3.104276	3.137786	0.872435
H	-6.342926	-0.097478	-0.984854
H	-5.473712	3.771013	0.619726
H	-7.102795	2.158042	-0.311848

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	1.727228
O2	C14	1.419856
O2	C11	1.344957
O3	C11	1.197064
O4	C25	1.369188
O4	C21	1.357918
N5	C22	1.148600
C6	H31	1.095768
C6	C11	1.513183
C6	C8	1.515156
C6	C7	1.535465
C7	C10	1.525582
C7	H32	1.093991
C7	C9	1.525746
C8	C13	1.388501
C8	C12	1.391909
C9	H35	1.090476
C9	H34	1.092726
C9	H33	1.088801
C10	H38	1.092745
C10	H36	1.090287
C10	H37	1.089289
C12	C15	1.384268
C12	H39	1.082973
C13	H40	1.082894
C13	C16	1.386292
C14	C17	1.511201
C14	C22	1.464899
C14	H41	1.095287
C15	H42	1.080941
C15	C18	1.385359
C16	H43	1.081126
C16	C18	1.384219
C17	C20	1.386561
C17	C19	1.387700
C19	C21	1.387676
C19	H44	1.083424
C20	H45	1.082127
C20	C23	1.385525
C21	C24	1.391521
C23	H46	1.081836
C23	C24	1.384996
C24	H47	1.081906
C25	C27	1.389060
C25	C26	1.385425
C26	C28	1.387332
C26	H48	1.081460
C27	H49	1.082668
C27	C29	1.385566
C28	H50	1.081848
C28	C30	1.386178
C29	C30	1.388083
C29	H51	1.081975
C30	H52	1.081543

Total SCF energy

	Value	Units
Total Energy	-1706.63034319	Eh
Nuclear Repulsion	3033.99673633	Eh
Electronic Energy	-4740.62707952	Eh
One Electron Energy	-8362.49193902	Eh
Two Electron Energy	3621.86485950	Eh
Potential Energy	-3407.24140575	Eh
Kinetic Energy	1700.61106255	Eh
Virial Ratio	2.00353948
Dispersion correction	-0.032697129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.57880	-16.85267	-0.27387
y	-6.92842	6.31790	-0.61052
z	-9.98343	8.91998	-1.06345
μ [Debye]			3.19365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63034319	Eh
Final Single Point Energy	-1706.66304032
Nuclear Repulsion	3033.99673633	Eh
Dispersion correction	-0.032697129	Eh

Report data

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