Fenvalerate_CONF12_water

Title:	Fenvalerate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459783
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_CONF12_water
Cl	-1.179181	-1.942418	4.124468
O	2.639358	0.790155	-0.529550
O	1.274595	-0.046825	-2.093139
O	-2.917356	1.973236	-0.064270
N	3.679254	3.796429	0.340078
C	2.491793	-1.551601	-0.637246
C	2.429658	-2.701705	-1.648454
C	1.574907	-1.718023	0.560841
C	3.432627	-2.476207	-2.774338
C	2.715283	-4.025253	-0.949306
C	2.077338	-0.219691	-1.214224
C	2.083857	-1.669586	1.852808
C	0.199890	-1.859805	0.388108
C	1.965273	2.049738	-0.571587
C	1.246358	-1.756333	2.956014
C	-0.651308	-1.943242	1.477884
C	0.725888	1.978174	0.286492
C	-0.117677	-1.883254	2.756225
C	-0.521500	2.056648	-0.312797
C	0.843229	1.732332	1.651597
C	-1.658606	1.870190	0.464342
C	2.930023	3.018521	-0.054635
C	-0.300268	1.563617	2.413162
C	-1.555448	1.619184	1.823126
C	-3.203461	1.391943	-1.274819
C	-2.659038	0.174398	-1.664986
C	-4.120317	2.050963	-2.081677
C	-3.042044	-0.377617	-2.879557
C	-4.500304	1.481335	-3.288207
C	-3.960792	0.268549	-3.695710
H	3.518679	-1.468280	-0.268711
H	1.423670	-2.746181	-2.076060
H	4.451774	-2.433417	-2.383379
H	3.390788	-3.294638	-3.494102
H	3.248764	-1.552772	-3.324747
H	3.686690	-4.003975	-0.449700
H	2.734798	-4.841239	-1.672735
H	1.960855	-4.270111	-0.201352
H	3.149463	-1.555959	2.007655
H	-0.226734	-1.904996	-0.606470
H	1.719459	2.344889	-1.595895
H	1.657113	-1.710952	3.955420
H	-1.717622	-2.043401	1.326631
H	-0.601208	2.255943	-1.374450
H	1.817276	1.667240	2.120610
H	-0.218518	1.366817	3.473486
H	-2.449353	1.471739	2.415334
H	-1.952015	-0.348871	-1.033348
H	-4.537103	2.998076	-1.763185
H	-2.619072	-1.326300	-3.183159
H	-5.218172	1.995286	-3.913805
H	-4.255533	-0.170729	-4.639208

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	1.732738
O2	C11	1.343292
O2	C14	1.429233
O3	C11	1.202818
O4	C25	1.373021
O4	C21	1.369124
N5	C22	1.149907
C6	C11	1.509523
C6	H31	1.094192
C6	C8	1.517824
C6	C7	1.532691
C7	C10	1.523866
C7	H32	1.094000
C7	C9	1.524602
C8	C12	1.389444
C8	C13	1.393058
C9	H34	1.090706
C9	H33	1.092401
C9	H35	1.090636
C10	H36	1.092561
C10	H38	1.090207
C10	H37	1.090671
C12	H39	1.082776
C12	C15	1.387802
C13	H40	1.083160
C13	C16	1.385320
C14	H41	1.093959
C14	C22	1.461685
C14	C17	1.509138
C15	H42	1.081477
C15	C18	1.384419
C16	H43	1.081635
C16	C18	1.386548
C17	C20	1.392020
C17	C19	1.386103
C19	H44	1.083134
C19	C21	1.389864
C20	H45	1.083041
C20	C23	1.384208
C21	C24	1.385619
C23	C24	1.388059
C23	H46	1.081527
C24	H47	1.082366
C25	C27	1.387787
C25	C26	1.389620
C26	H48	1.082894
C26	C28	1.388019
C27	H49	1.082668
C27	C29	1.387293
C28	C30	1.388429
C28	H50	1.082164
C29	H51	1.082060
C29	C30	1.388518
C30	H52	1.081677

Solvation input


CPCM Dielectric	-0.03714204Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64256564	Eh
Nuclear Repulsion	3074.70399689	Eh
Electronic Energy	-4781.34656253	Eh
One Electron Energy	-8443.65742952	Eh
Two Electron Energy	3662.31086699	Eh
Potential Energy	-3407.17196953	Eh
Kinetic Energy	1700.52940389	Eh
Virial Ratio	2.00359486
Dispersion correction	-0.034641529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29966	-9.39739	-0.09773
y	-15.55148	13.83822	-1.71326
z	-21.87381	21.25728	-0.61653
μ [Debye]			4.63481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64256564	Eh
Final Single Point Energy	-1706.67720717
CPCM Dielectric	-0.03714204	Eh
Nuclear Repulsion	3074.70399689	Eh
Dispersion correction	-0.034641529	Eh

Report data

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