Allethrin_RS_CONF126_water

Title:	Allethrin_RS_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453790
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF126_water
O	-0.131721	0.284563	0.066520
O	1.299625	-0.472656	-1.482661
O	-4.180210	-1.699637	1.010095
C	3.380334	1.420765	-0.153892
C	3.451619	0.158245	0.628941
C	2.090803	0.817513	0.376216
C	3.698946	1.434110	-1.628328
C	3.805059	2.691373	0.544954
C	3.840231	-1.136767	0.016621
C	1.091041	0.145649	-0.464904
C	3.339125	-2.328785	0.349861
C	-1.247265	-0.369159	-0.542274
C	2.250808	-2.511917	1.362395
C	3.820607	-3.586927	-0.304725
C	-1.852761	-1.422273	0.376819
C	-2.346151	0.634447	-0.765452
C	-3.513884	0.218660	-0.249895
C	-3.314368	-1.050218	0.454652
C	-2.076936	1.884403	-1.512085
C	-4.834071	0.905679	-0.303482
C	-5.026610	1.960861	0.747331
C	-4.121170	2.378654	1.623700
H	3.760625	0.278729	1.664564
H	1.668103	1.325232	1.234840
H	3.137474	2.221552	-2.134178
H	4.759888	1.653666	-1.763083
H	3.494789	0.497164	-2.138990
H	3.313529	3.562518	0.108117
H	3.565766	2.670346	1.608686
H	4.883042	2.835169	0.449638
H	4.616965	-1.100584	-0.742406
H	-0.951658	-0.797619	-1.501953
H	2.522279	-3.284368	2.085876
H	1.330520	-2.854266	0.879177
H	2.018857	-1.603524	1.915712
H	4.582205	-3.392164	-1.059324
H	2.994036	-4.115650	-0.786456
H	4.240359	-4.277479	0.430895
H	-1.413539	-1.381302	1.376192
H	-1.727348	-2.440538	0.007480
H	-1.418075	2.539515	-0.937486
H	-1.561868	1.667913	-2.450627
H	-2.987571	2.438138	-1.733088
H	-5.636957	0.168467	-0.209337
H	-4.983060	1.364200	-1.285964
H	-6.013509	2.413135	0.757487
H	-4.360023	3.157777	2.335932
H	-3.117126	1.973430	1.666777

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.340468
O1	C12	1.429133
O2	C10	1.208982
O3	C18	1.216530
C4	C7	1.508527
C4	C6	1.519150
C4	C8	1.511033
C4	C5	1.487234
C5	H23	1.087436
C5	C9	1.484254
C5	C6	1.533077
C6	H24	1.083369
C6	C10	1.469152
C7	H27	1.086427
C7	H26	1.091770
C7	H25	1.091421
C8	H28	1.091477
C8	H29	1.090518
C8	H30	1.091700
C9	C11	1.335314
C9	H31	1.086622
C11	C13	1.497730
C11	C14	1.497741
C12	C16	1.504853
C12	H32	1.091762
C12	C15	1.523288
C13	H34	1.094364
C13	H33	1.092612
C13	H35	1.088641
C14	H37	1.093084
C14	H36	1.089671
C14	H38	1.092790
C15	H40	1.090414
C15	H39	1.092401
C15	C18	1.510224
C16	C19	1.480651
C16	C17	1.342490
C17	C18	1.465007
C17	C20	1.489215
C19	H41	1.092444
C19	H42	1.092256
C19	H43	1.088449
C20	C21	1.501562
C20	H45	1.094399
C20	H44	1.094062
C21	H46	1.085645
C21	C22	1.327552
C22	H47	1.082293
C22	H48	1.083590

Solvation input


CPCM Dielectric	-0.03750224Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41439320	Eh
Nuclear Repulsion	1837.01559107	Eh
Electronic Energy	-2802.42998427	Eh
One Electron Energy	-4960.51434387	Eh
Two Electron Energy	2158.08435960	Eh
Potential Energy	-1926.41335971	Eh
Kinetic Energy	960.99896650	Eh
Virial Ratio	2.00459462
Dispersion correction	-0.024358989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80860	-14.57774	1.23086
y	4.96297	-3.34400	1.61898
z	-0.21092	-0.11262	-0.32353
μ [Debye]			5.23436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4143932	Eh
Final Single Point Energy	-965.43875219
CPCM Dielectric	-0.03750224	Eh
Nuclear Repulsion	1837.01559107	Eh
Dispersion correction	-0.024358989	Eh

Report data

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