Fenvalerate_CONF43_gas

Title:	Fenvalerate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459709
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF43_gas
Cl	-1.685790	-3.153870	2.518281
O	2.985996	0.791184	0.295671
O	2.559142	0.318320	-1.849261
O	-2.276801	1.508990	-1.633256
N	3.003085	3.580118	2.088267
C	3.313816	-1.438980	-0.367263
C	3.768714	-2.301810	-1.551310
C	2.075373	-1.948870	0.345151
C	5.054900	-1.750350	-2.159323
C	3.967132	-3.748185	-1.111526
C	2.941649	-0.028549	-0.769089
C	0.869164	-2.077240	-0.337933
C	2.100386	-2.226384	1.705418
C	2.180182	1.963253	0.210536
C	-0.284968	-2.464393	0.319989
C	0.953904	-2.619270	2.378620
C	0.726518	1.593745	0.382150
C	-0.235659	-2.726501	1.679231
C	-0.152963	1.767822	-0.674653
C	0.294170	1.009673	1.567229
C	-1.473045	1.358398	-0.545194
C	2.650783	2.854009	1.271364
C	-1.021331	0.595256	1.680346
C	-1.910814	0.761914	0.629694
C	-3.566460	1.931675	-1.480123
C	-4.509753	1.402248	-2.349048
C	-3.931759	2.890299	-0.542616
C	-5.823998	1.836688	-2.279118
C	-5.252256	3.307410	-0.477895
C	-6.203958	2.785713	-1.341578
H	4.128620	-1.389593	0.363388
H	2.988904	-2.277060	-2.318019
H	4.934887	-0.736197	-2.538050
H	5.864109	-1.745284	-1.425062
H	5.380482	-2.370156	-2.995393
H	3.049113	-4.194051	-0.730060
H	4.723365	-3.821831	-0.326204
H	4.306677	-4.357797	-1.949313
H	0.813986	-1.849148	-1.394974
H	3.026930	-2.126381	2.257146
H	2.331781	2.473741	-0.745583
H	-1.219990	-2.540704	-0.216903
H	0.985691	-2.829251	3.438862
H	0.178821	2.205371	-1.607745
H	0.979226	0.866942	2.392914
H	-1.360849	0.120281	2.590850
H	-2.935204	0.425816	0.726193
H	-4.207805	0.660969	-3.077306
H	-3.196041	3.314162	0.128674
H	-6.556120	1.423673	-2.960474
H	-5.534351	4.054381	0.252422
H	-7.231276	3.119026	-1.286404

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	1.729025
O2	C14	1.424896
O2	C11	1.344486
O3	C11	1.197247
O4	C25	1.365772
O4	C21	1.361095
N5	C22	1.148339
C6	C11	1.513039
C6	H31	1.095534
C6	C7	1.534071
C6	C8	1.516991
C7	C9	1.525799
C7	C10	1.524723
C7	H32	1.093873
C8	C12	1.392129
C8	C13	1.388512
C9	H33	1.089194
C9	H34	1.092696
C9	H35	1.090494
C10	H37	1.092723
C10	H38	1.090323
C10	H36	1.089528
C12	H39	1.082777
C12	C15	1.383752
C13	H40	1.083000
C13	C16	1.386355
C14	C22	1.462965
C14	H41	1.094415
C14	C17	1.509678
C15	H42	1.080899
C15	C18	1.385161
C16	H43	1.081303
C16	C18	1.384089
C17	C19	1.385865
C17	C20	1.390136
C19	H44	1.082677
C19	C21	1.388166
C20	C23	1.383864
C20	H45	1.082326
C21	C24	1.388451
C23	C24	1.386659
C23	H46	1.081615
C24	H47	1.082427
C25	C27	1.389720
C25	C26	1.387489
C26	H48	1.082140
C26	C28	1.385954
C27	H49	1.082391
C27	C29	1.386320
C28	H50	1.082049
C28	C30	1.387083
C29	H51	1.082084
C29	C30	1.387030
C30	H52	1.081445

Total SCF energy

	Value	Units
Total Energy	-1706.62950575	Eh
Nuclear Repulsion	2995.65034572	Eh
Electronic Energy	-4702.27985146	Eh
One Electron Energy	-8285.45522405	Eh
Two Electron Energy	3583.17537259	Eh
Potential Energy	-3407.24430578	Eh
Kinetic Energy	1700.61480003	Eh
Virial Ratio	2.00353678
Dispersion correction	-0.032545647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.86557	-13.33032	-0.46474
y	-6.62688	5.57752	-1.04936
z	-14.60001	14.15640	-0.44361
μ [Debye]			3.12749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62950575	Eh
Final Single Point Energy	-1706.6620514
Nuclear Repulsion	2995.65034572	Eh
Dispersion correction	-0.032545647	Eh

Report data

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