Allethrin_CONF64_water

Title:	Allethrin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453456
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_CONF64_water
O	0.344204	0.539200	-0.148777
O	-0.825939	0.445732	1.762105
O	4.664874	1.932319	-0.921548
C	-2.566888	-1.484901	-0.040340
C	-3.276701	-0.183747	0.183820
C	-1.844795	-0.174665	-0.313057
C	-2.204504	-2.318766	1.163598
C	-2.887609	-2.320488	-1.255363
C	-4.343839	0.306740	-0.709566
C	-0.759483	0.295873	0.562996
C	-5.494085	0.881339	-0.340979
C	1.533864	0.987002	0.508342
C	-6.489356	1.326397	-1.370369
C	-5.918538	1.126986	1.074732
C	2.296857	1.943089	-0.395475
C	2.479747	-0.165408	0.751224
C	3.705142	0.093044	0.264970
C	3.699483	1.390301	-0.419554
C	2.029793	-1.366021	1.495322
C	4.945269	-0.739111	0.334292
C	5.222560	-1.405392	-0.982058
C	6.266289	-1.136630	-1.756234
H	-3.381423	0.078336	1.231123
H	-1.700925	0.047574	-1.364627
H	-2.995789	-3.046560	1.352569
H	-1.282028	-2.877316	0.990245
H	-2.080180	-1.733789	2.072084
H	-3.786212	-2.916111	-1.083042
H	-3.048629	-1.724461	-2.152383
H	-2.069214	-3.011656	-1.464716
H	-4.164126	0.185875	-1.774036
H	1.278854	1.458493	1.459830
H	-7.454358	0.835586	-1.219110
H	-6.675999	2.400709	-1.295223
H	-6.157530	1.111868	-2.385984
H	-6.786926	0.512278	1.324517
H	-5.144852	0.918062	1.810339
H	-6.230668	2.165503	1.205660
H	2.286216	2.973087	-0.038923
H	1.892438	1.943232	-1.410279
H	2.831636	-2.086486	1.640974
H	1.221109	-1.873751	0.963673
H	1.635667	-1.086253	2.474055
H	5.791862	-0.107954	0.615524
H	4.841595	-1.496737	1.113799
H	4.492297	-2.143053	-1.301115
H	6.414080	-1.644133	-2.700947
H	7.010982	-0.401041	-1.475298

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	C12	1.430952
O1	C10	1.335647
O2	C10	1.210263
O3	C18	1.215632
C4	C7	1.508681
C4	C5	1.499028
C4	C8	1.509089
C4	C6	1.520694
C5	H23	1.084665
C5	C6	1.515693
C5	C9	1.475635
C6	H24	1.084384
C6	C10	1.471998
C7	H27	1.087659
C7	H26	1.092241
C7	H25	1.091570
C8	H30	1.091473
C8	H29	1.088954
C8	H28	1.091764
C9	C11	1.337567
C9	H31	1.086279
C11	C14	1.498246
C11	C13	1.499428
C12	C16	1.510541
C12	H32	1.092091
C12	C15	1.520903
C13	H35	1.089773
C13	H34	1.092991
C13	H33	1.093162
C14	H37	1.087822
C14	H38	1.092284
C14	H36	1.092866
C15	H39	1.090018
C15	C18	1.507818
C15	H40	1.092420
C16	C17	1.343441
C16	C19	1.482434
C17	C18	1.466793
C17	C20	1.495059
C19	H41	1.087767
C19	H43	1.091569
C19	H42	1.092891
C20	H45	1.091960
C20	C21	1.501199
C20	H44	1.092781
C21	C22	1.327009
C21	H46	1.085921
C22	H48	1.083782
C22	H47	1.082536

Solvation input


CPCM Dielectric	-0.03749087Eh
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	-965.41916905	Eh
Nuclear Repulsion	1773.89661971	Eh
Electronic Energy	-2739.31578876	Eh
One Electron Energy	-4833.97509168	Eh
Two Electron Energy	2094.65930292	Eh
Potential Energy	-1926.41467370	Eh
Kinetic Energy	960.99550465	Eh
Virial Ratio	2.00460321
Dispersion correction	-0.022230329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77477	19.93997	-1.83480
y	-10.73899	9.29794	-1.44105
z	-0.88611	1.12081	0.23470
μ [Debye]			5.96006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41916905	Eh
Final Single Point Energy	-965.44139938
CPCM Dielectric	-0.03749087	Eh
Nuclear Repulsion	1773.89661971	Eh
Dispersion correction	-0.022230329	Eh

Report data

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