Fenvalerate_CONF13_gas

Title:	Fenvalerate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419489
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_CONF13_gas
Cl	-0.887972	-2.160269	4.140791
O	2.611822	0.827890	-0.565836
O	1.203721	0.051041	-2.123782
O	-2.957405	1.939337	0.097601
N	3.603873	3.822213	0.424099
C	2.496701	-1.505367	-0.797800
C	2.382229	-2.604497	-1.860790
C	1.655863	-1.744686	0.441827
C	3.302764	-2.312514	-3.042058
C	2.711746	-3.963587	-1.252843
C	2.036683	-0.149307	-1.286411
C	2.238675	-1.801568	1.700618
C	0.270974	-1.848824	0.346533
C	1.913537	2.070625	-0.521565
C	1.466568	-1.951090	2.842684
C	-0.514773	-1.991589	1.476128
C	0.692175	1.927194	0.354397
C	0.090488	-2.034190	2.721710
C	-0.568902	2.048499	-0.205662
C	0.841087	1.579973	1.692900
C	-1.691474	1.804984	0.578273
C	2.868882	3.042388	0.011503
C	-0.283479	1.351293	2.464510
C	-1.550910	1.452312	1.911166
C	-3.293335	1.472465	-1.139663
C	-4.336384	2.124210	-1.783970
C	-2.680989	0.373985	-1.729874
C	-4.768271	1.670791	-3.019388
C	-3.116891	-0.060723	-2.972439
C	-4.159237	0.580307	-3.623394
H	3.544039	-1.427255	-0.487423
H	1.351491	-2.628236	-2.226506
H	3.060338	-1.373002	-3.537306
H	4.346875	-2.267861	-2.723433
H	3.226643	-3.100928	-3.791361
H	2.646163	-4.746080	-2.009163
H	2.032663	-4.229682	-0.443462
H	3.728216	-3.980390	-0.852553
H	3.314075	-1.720552	1.798829
H	-0.211186	-1.804441	-0.622052
H	1.627256	2.395907	-1.526577
H	1.932722	-1.990293	3.817521
H	-1.590762	-2.051772	1.389898
H	-0.676353	2.309391	-1.251122
H	1.826860	1.480239	2.128138
H	-0.177870	1.070413	3.503469
H	-2.432645	1.260548	2.508098
H	-4.804381	2.977321	-1.310651
H	-1.864857	-0.137091	-1.236913
H	-5.582934	2.181071	-3.515815
H	-2.631217	-0.911694	-3.431235
H	-4.493869	0.233561	-4.591402

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	1.728314
O2	C14	1.426167
O2	C11	1.343476
O3	C11	1.197980
O4	C21	1.360764
O4	C25	1.364420
N5	C22	1.148292
C6	C8	1.516891
C6	C11	1.513029
C6	H31	1.095149
C6	C7	1.533342
C7	C10	1.524896
C7	H32	1.093953
C7	C9	1.525789
C8	C12	1.388330
C8	C13	1.392064
C9	H35	1.090342
C9	H34	1.092558
C9	H33	1.089369
C10	H37	1.089522
C10	H38	1.092578
C10	H36	1.090237
C12	C15	1.386658
C12	H39	1.082910
C13	H40	1.082869
C13	C16	1.383389
C14	C22	1.463273
C14	H41	1.094447
C14	C17	1.509837
C15	H42	1.081269
C15	C18	1.383885
C16	H43	1.081115
C16	C18	1.385507
C17	C20	1.390801
C17	C19	1.385170
C19	C21	1.390691
C19	H44	1.082865
C20	H45	1.082186
C20	C23	1.382868
C21	C24	1.385907
C23	C24	1.386642
C23	H46	1.081426
C24	H47	1.081923
C25	C26	1.388472
C25	C27	1.389235
C26	C28	1.385053
C26	H48	1.082058
C27	H49	1.081795
C27	C29	1.386705
C28	H50	1.081897
C28	C30	1.387408
C29	C30	1.386054
C29	H51	1.081908
C30	H52	1.081319

Total SCF energy

	Value	Units
Total Energy	-1706.62917757	Eh
Nuclear Repulsion	3069.10522023	Eh
Electronic Energy	-4775.73439779	Eh
One Electron Energy	-8432.11095814	Eh
Two Electron Energy	3656.37656035	Eh
Potential Energy	-3407.24910907	Eh
Kinetic Energy	1700.61993151	Eh
Virial Ratio	2.00353356
Dispersion correction	-0.034492122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10779	-8.43134	-0.32355
y	-14.25582	12.90083	-1.35499
z	-23.43419	22.92707	-0.50712
μ [Debye]			3.76825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62917757	Eh
Final Single Point Energy	-1706.66366969
Nuclear Repulsion	3069.10522023	Eh
Dispersion correction	-0.034492122	Eh

Report data

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