Allethrin_RR_CONF91_water

Title:	Allethrin_RR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453610
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_CONF91_water
O	0.045548	0.663616	-0.791464
O	0.541182	2.838211	-0.993156
O	-3.961678	-1.486548	-1.587964
C	3.050647	0.312731	-1.494817
C	2.739456	-0.033283	-0.069180
C	2.300367	1.308056	-0.623961
C	4.457213	0.706287	-1.876778
C	2.339145	-0.441394	-2.591932
C	3.763815	-0.049776	0.994371
C	0.890281	1.690014	-0.824173
C	3.960510	-1.017659	1.895629
C	-1.354322	0.865854	-1.007557
C	5.020978	-0.877416	2.945967
C	3.180666	-2.294803	1.966759
C	-1.919245	-0.237173	-1.882805
C	-2.099753	0.749700	0.295249
C	-3.120472	-0.134005	0.220121
C	-3.130720	-0.728086	-1.130210
C	-1.689659	1.589713	1.445429
C	-4.066977	-0.430074	1.284960
C	-5.034008	-1.353799	1.275201
C	-5.958172	-1.587939	2.419192
H	1.944033	-0.761338	0.039261
H	2.898292	2.160492	-0.319382
H	4.946232	1.323547	-1.124427
H	5.071461	-0.183450	-2.028681
H	4.455502	1.268574	-2.812271
H	1.381135	-0.854476	-2.283670
H	2.169471	0.197741	-3.460708
H	2.959982	-1.277602	-2.919137
H	4.404440	0.825810	1.049702
H	-1.526183	1.851157	-1.446136
H	5.752916	-1.686330	2.876896
H	5.555347	0.069076	2.867926
H	4.588238	-0.939405	3.948008
H	3.856993	-3.152941	1.948771
H	2.630351	-2.359402	2.908953
H	2.467147	-2.422082	1.154829
H	-1.211504	-1.063784	-1.986708
H	-2.185376	0.095154	-2.885828
H	-0.701168	1.291659	1.803848
H	-2.377126	1.526240	2.285081
H	-1.611179	2.636291	1.144827
H	-3.960080	0.171211	2.182987
H	-5.183276	-1.986134	0.409695
H	-5.888796	-2.619637	2.771387
H	-5.750918	-0.925491	3.259537
H	-6.997167	-1.439473	2.115540

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	1.329713
O1	C12	1.430815
O2	C10	1.211933
O3	C18	1.214617
C4	C6	1.520520
C4	C7	1.509705
C4	C5	1.499669
C4	C8	1.509504
C5	C6	1.516500
C5	C9	1.476728
C5	H23	1.083753
C6	H24	1.084864
C6	C10	1.474557
C7	H26	1.091791
C7	H27	1.091475
C7	H25	1.089120
C8	H28	1.087863
C8	H30	1.091671
C8	H29	1.091813
C9	H31	1.086330
C9	C11	1.337069
C11	C14	1.498103
C11	C13	1.499157
C12	C16	1.505478
C12	H32	1.092113
C12	C15	1.517190
C13	H35	1.093249
C13	H33	1.093090
C13	H34	1.089719
C14	H36	1.092768
C14	H37	1.093046
C14	H38	1.088366
C15	H40	1.089643
C15	H39	1.093151
C15	C18	1.508332
C16	C19	1.482131
C16	C17	1.352200
C17	C18	1.475273
C17	C20	1.455133
C19	H43	1.091717
C19	H41	1.092893
C19	H42	1.087040
C20	C21	1.337353
C20	H44	1.086012
C21	C22	1.489166
C21	H45	1.082233
C22	H46	1.092362
C22	H48	1.092592
C22	H47	1.089941

Solvation input


CPCM Dielectric	-0.03479968Eh
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	-965.42338680	Eh
Nuclear Repulsion	1793.24819323	Eh
Electronic Energy	-2758.67158003	Eh
One Electron Energy	-4872.49081234	Eh
Two Electron Energy	2113.81923232	Eh
Potential Energy	-1926.41986024	Eh
Kinetic Energy	960.99647344	Eh
Virial Ratio	2.00460659
Dispersion correction	-0.021820176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23594	-14.75283	1.48311
y	-7.74223	7.48253	-0.25970
z	11.01679	-9.84201	1.17479
μ [Debye]			4.85422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4233868	Eh
Final Single Point Energy	-965.44520698
CPCM Dielectric	-0.03479968	Eh
Nuclear Repulsion	1793.24819323	Eh
Dispersion correction	-0.021820176	Eh

Report data

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