Allethrin_RS_CONF84_water

Title:	Allethrin_RS_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453860
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_CONF84_water
O	0.069804	1.620257	1.268862
O	0.241630	0.555406	-0.688424
O	-3.924071	1.381680	-1.204595
C	3.249174	1.320717	-0.608547
C	3.138182	0.051468	0.160850
C	2.212599	1.235031	0.494905
C	2.851797	1.396081	-2.061871
C	4.425654	2.212376	-0.283664
C	2.621338	-1.207636	-0.424457
C	0.771549	1.095195	0.255471
C	2.313175	-2.299710	0.281719
C	-1.352666	1.477022	1.281878
C	2.409958	-2.374445	1.774915
C	1.841857	-3.552994	-0.389362
C	-2.116700	2.215473	0.186236
C	-1.819212	0.045437	1.192727
C	-2.838199	-0.089986	0.329633
C	-3.080968	1.183903	-0.349544
C	-1.189120	-1.008586	2.022204
C	-3.586053	-1.331138	-0.035678
C	-2.932427	-1.989401	-1.215738
C	-3.478880	-2.093150	-2.420597
H	3.892786	-0.084767	0.929485
H	2.459844	1.766055	1.406290
H	2.533984	2.408801	-2.315238
H	3.717212	1.160812	-2.684114
H	2.052142	0.719055	-2.346084
H	4.201125	3.255296	-0.514211
H	4.702394	2.154716	0.769535
H	5.297257	1.921820	-0.873162
H	2.519087	-1.252090	-1.503933
H	-1.624538	1.867211	2.264699
H	3.263932	-2.987738	2.076092
H	1.524403	-2.855320	2.196270
H	2.517396	-1.400029	2.248471
H	0.826398	-3.803714	-0.070806
H	2.468750	-4.406145	-0.117774
H	1.842428	-3.464754	-1.475517
H	-1.477046	2.587394	-0.615170
H	-2.666450	3.073869	0.575048
H	-1.817343	-1.893803	2.104753
H	-0.241318	-1.324757	1.578390
H	-0.963846	-0.644117	3.025240
H	-4.625023	-1.088177	-0.268088
H	-3.598653	-2.021092	0.811272
H	-1.933279	-2.379838	-1.042782
H	-2.954183	-2.568863	-3.239152
H	-4.470773	-1.710940	-2.632338

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	1.339812
O1	C12	1.429723
O2	C10	1.209597
O3	C18	1.216984
C4	C5	1.488383
C4	C6	1.516389
C4	C8	1.511526
C4	C7	1.508555
C5	C6	1.539194
C5	C9	1.481572
C5	H23	1.085720
C6	H24	1.083392
C6	C10	1.467484
C7	H26	1.091550
C7	H25	1.091239
C7	H27	1.085629
C8	H28	1.091443
C8	H29	1.090476
C8	H30	1.091615
C9	C11	1.336516
C9	H31	1.085219
C11	C13	1.498194
C11	C14	1.497735
C12	H32	1.091833
C12	C16	1.508326
C12	C15	1.526266
C13	H35	1.088708
C13	H34	1.092240
C13	H33	1.093667
C14	H36	1.093387
C14	H37	1.092987
C14	H38	1.089734
C15	H39	1.090749
C15	C18	1.510301
C15	H40	1.090983
C16	C17	1.342239
C16	C19	1.481895
C17	C18	1.463903
C17	C20	1.494388
C19	H43	1.090719
C19	H42	1.093281
C19	H41	1.088617
C20	H45	1.092483
C20	H44	1.092018
C20	C21	1.501026
C21	H46	1.086578
C21	C22	1.327049
C22	H47	1.082424
C22	H48	1.083868

Solvation input


CPCM Dielectric	-0.04143438Eh
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	-965.41255010	Eh
Nuclear Repulsion	1898.81583169	Eh
Electronic Energy	-2864.22838179	Eh
One Electron Energy	-5084.86400323	Eh
Two Electron Energy	2220.63562144	Eh
Potential Energy	-1926.42141137	Eh
Kinetic Energy	961.00886127	Eh
Virial Ratio	2.00458236
Dispersion correction	-0.025979019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22428	-14.07393	2.15035
y	-12.05405	11.62520	-0.42884
z	0.85827	1.81771	2.67598
μ [Debye]			8.79360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4125501	Eh
Final Single Point Energy	-965.43852911
CPCM Dielectric	-0.04143438	Eh
Nuclear Repulsion	1898.81583169	Eh
Dispersion correction	-0.025979019	Eh

Report data

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