Allethrin_RS_CONF227_octanol

Title:	Allethrin_RS_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453735
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_CONF227_octanol
O	0.093256	1.003159	0.641052
O	1.113913	2.020575	-1.060640
O	-2.647760	-1.874274	-1.405823
C	3.788548	1.457951	0.388866
C	3.261133	0.055344	0.387908
C	2.373261	1.221847	0.835346
C	4.125204	2.161562	-0.904246
C	4.744409	1.814835	1.505204
C	2.961325	-0.683773	-0.864591
C	1.170525	1.488350	0.020343
C	2.142915	-1.737142	-0.952501
C	-1.166606	1.083462	-0.035589
C	1.376496	-2.295540	0.207462
C	1.940119	-2.457197	-2.250469
C	-1.280642	0.121965	-1.214611
C	-2.194747	0.607790	0.961011
C	-2.815973	-0.507009	0.547118
C	-2.300896	-0.900014	-0.772661
C	-2.418505	1.371301	2.212455
C	-3.912748	-1.274227	1.212824
C	-5.248882	-0.850692	0.674274
C	-6.039564	-1.611997	-0.071259
H	3.585529	-0.565853	1.217878
H	2.187449	1.264768	1.903542
H	4.002227	3.240264	-0.799727
H	5.172107	1.977562	-1.151884
H	3.529459	1.845915	-1.754618
H	4.722838	2.887124	1.710961
H	4.502323	1.294799	2.433438
H	5.768664	1.549575	1.235868
H	3.471975	-0.358627	-1.766092
H	-1.357858	2.121068	-0.323731
H	0.321085	-2.420688	-0.048260
H	1.432754	-1.680805	1.103409
H	1.745475	-3.292370	0.464733
H	2.520984	-2.017825	-3.061243
H	0.886919	-2.447362	-2.543746
H	2.224716	-3.509230	-2.164394
H	-0.338317	-0.362507	-1.477319
H	-1.638762	0.628377	-2.113093
H	-3.140234	0.892382	2.871192
H	-1.486838	1.504912	2.766109
H	-2.787816	2.373495	1.978626
H	-3.880879	-1.113093	2.292723
H	-3.765076	-2.343557	1.045720
H	-5.552249	0.165165	0.911913
H	-6.989626	-1.245809	-0.439643
H	-5.772817	-2.628382	-0.337404

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	1.432321
O1	C10	1.334615
O2	C10	1.206231
O3	C18	1.212597
C4	C6	1.502706
C4	C8	1.512365
C4	C7	1.510147
C4	C5	1.498491
C5	C6	1.532725
C5	C9	1.484902
C5	H23	1.086264
C6	H24	1.085086
C6	C10	1.477101
C7	H25	1.090709
C7	H26	1.091415
C7	H27	1.085209
C8	H28	1.092065
C8	H30	1.091789
C8	H29	1.091174
C9	H31	1.085904
C9	C11	1.336828
C11	C14	1.498108
C11	C13	1.498239
C12	C15	1.525639
C12	H32	1.093723
C12	C16	1.508824
C13	H35	1.093620
C13	H34	1.088019
C13	H33	1.093137
C14	H38	1.093242
C14	H36	1.089865
C14	H37	1.093315
C15	H39	1.091652
C15	H40	1.091775
C15	C18	1.510192
C16	C19	1.482946
C16	C17	1.341643
C17	C20	1.494892
C17	C18	1.470229
C19	H42	1.091965
C19	H43	1.093371
C19	H41	1.088205
C20	H44	1.092319
C20	C21	1.501557
C20	H45	1.092336
C21	C22	1.326870
C21	H46	1.086494
C22	H47	1.082783
C22	H48	1.083986

Solvation input


CPCM Dielectric	-0.03015487Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42401101	Eh
Nuclear Repulsion	1869.88040263	Eh
Electronic Energy	-2835.30441364	Eh
One Electron Energy	-5026.39689112	Eh
Two Electron Energy	2191.09247749	Eh
Potential Energy	-1926.41682096	Eh
Kinetic Energy	960.99280996	Eh
Virial Ratio	2.00461107
Dispersion correction	-0.025817034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37301	-8.95575	0.41726
y	-2.48299	3.35796	0.87496
z	3.88989	-1.76320	2.12669
μ [Debye]			5.94068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42401101	Eh
Final Single Point Energy	-965.44982804
CPCM Dielectric	-0.03015487	Eh
Nuclear Repulsion	1869.88040263	Eh
Dispersion correction	-0.025817034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License