Allethrin_RR_CONF58_water

Title:	Allethrin_RR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453602
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_RR_CONF58_water
O	-0.108478	-0.347615	-0.024435
O	0.941433	0.483720	-1.825306
O	-3.995256	-2.861480	0.067272
C	2.685131	1.859284	0.427434
C	3.422364	0.734791	-0.209973
C	2.017392	0.493448	0.310305
C	3.043962	2.269265	1.834836
C	2.222259	3.013909	-0.426110
C	4.578606	0.063431	0.438045
C	0.927240	0.231575	-0.641053
C	4.904226	-1.220420	0.266403
C	-1.258758	-0.745214	-0.778346
C	6.100518	-1.820689	0.937561
C	4.115521	-2.161872	-0.589481
C	-1.723801	-2.130100	-0.359787
C	-2.417891	0.169927	-0.481950
C	-3.517592	-0.522560	-0.117357
C	-3.200409	-1.959563	-0.110545
C	-2.272569	1.632785	-0.666847
C	-4.864782	-0.057822	0.180917
C	-5.188719	1.113588	0.734630
C	-6.586272	1.551021	1.003608
H	3.473748	0.792354	-1.294674
H	1.936894	-0.048905	1.245145
H	3.326015	1.422041	2.459823
H	3.878854	2.972952	1.827965
H	2.198616	2.766190	2.313906
H	2.060335	2.742027	-1.466424
H	1.296026	3.442502	-0.038732
H	2.977302	3.801671	-0.411518
H	5.209728	0.676907	1.074771
H	-1.032061	-0.709209	-1.846034
H	6.803989	-2.218557	0.201923
H	6.631219	-1.097700	1.556594
H	5.809901	-2.661682	1.572283
H	3.728133	-2.991068	0.008275
H	3.273687	-1.688364	-1.091396
H	4.753375	-2.609039	-1.355961
H	-1.244330	-2.447980	0.569443
H	-1.530707	-2.898613	-1.108110
H	-1.897077	2.104995	0.244357
H	-3.225947	2.104369	-0.904182
H	-1.562850	1.860673	-1.461979
H	-5.664199	-0.753270	-0.060330
H	-4.407025	1.803911	1.035031
H	-7.313831	0.794021	0.712081
H	-6.729435	1.775993	2.062718
H	-6.816144	2.471080	0.461127

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	1.337307
O1	C12	1.431646
O2	C10	1.210881
O3	C18	1.215259
C4	C6	1.524829
C4	C7	1.509180
C4	C8	1.508624
C4	C5	1.488047
C5	C6	1.517525
C5	H23	1.087442
C5	C9	1.485782
C6	H24	1.083768
C6	C10	1.470405
C7	H25	1.089932
C7	H27	1.091353
C7	H26	1.091910
C8	H29	1.091632
C8	H30	1.091271
C8	H28	1.087379
C9	C11	1.335576
C9	H31	1.086318
C11	C13	1.497294
C11	C14	1.496972
C12	H32	1.092083
C12	C15	1.519660
C12	C16	1.506294
C13	H35	1.092977
C13	H34	1.089752
C13	H33	1.092856
C14	H38	1.092844
C14	H37	1.088491
C14	H36	1.093137
C15	C18	1.507175
C15	H40	1.089901
C15	H39	1.092890
C16	C17	1.349744
C16	C19	1.481641
C17	C18	1.471608
C17	C20	1.455977
C19	H41	1.092826
C19	H42	1.089793
C19	H43	1.089894
C20	H44	1.086699
C20	C21	1.335565
C21	C22	1.488909
C21	H45	1.085280
C22	H48	1.092536
C22	H47	1.092164
C22	H46	1.089669

Solvation input


CPCM Dielectric	-0.03362031Eh
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	-965.42377945	Eh
Nuclear Repulsion	1781.63182041	Eh
Electronic Energy	-2747.05559986	Eh
One Electron Energy	-4849.47142877	Eh
Two Electron Energy	2102.41582891	Eh
Potential Energy	-1926.42811045	Eh
Kinetic Energy	961.00433100	Eh
Virial Ratio	2.00459878
Dispersion correction	-0.022112407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79422	-13.56486	1.22936
y	10.81525	-9.11701	1.69825
z	5.97992	-5.21347	0.76645
μ [Debye]			5.67386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42377945	Eh
Final Single Point Energy	-965.44589186
CPCM Dielectric	-0.03362031	Eh
Nuclear Repulsion	1781.63182041	Eh
Dispersion correction	-0.022112407	Eh

Report data

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