Allethrin_RS_CONF45_octanol

Title:	Allethrin_RS_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453757
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_CONF45_octanol
O	-0.226337	0.520727	0.468921
O	0.800180	-1.260669	-0.414655
O	-4.639449	0.976728	1.758057
C	3.174055	0.700383	-0.876545
C	3.422853	0.171765	0.501169
C	2.041651	0.723855	0.132824
C	3.145234	-0.217560	-2.073429
C	3.757650	2.056389	-1.198661
C	3.662992	-1.251177	0.802834
C	0.849509	-0.134008	0.017983
C	4.529424	-1.723735	1.707182
C	-1.507839	-0.113482	0.442887
C	5.412788	-0.891769	2.586779
C	4.679859	-3.201501	1.915184
C	-2.315067	0.280969	1.670969
C	-2.318235	0.377429	-0.732066
C	-3.520025	0.836181	-0.347846
C	-3.642100	0.735730	1.111427
C	-1.790027	0.265549	-2.112489
C	-4.643948	1.317902	-1.211108
C	-5.473634	0.169835	-1.705393
C	-5.664028	-0.124127	-2.985527
H	3.954169	0.862855	1.145199
H	1.825766	1.698564	0.554544
H	2.478834	0.176081	-2.843760
H	4.145923	-0.273106	-2.506499
H	2.831113	-1.233625	-1.854372
H	3.178857	2.557830	-1.977232
H	3.778022	2.711206	-0.326358
H	4.783023	1.955563	-1.560568
H	3.094220	-1.980195	0.238621
H	-1.386337	-1.197279	0.379675
H	5.346738	0.179364	2.405513
H	6.459441	-1.180703	2.457906
H	5.176258	-1.062732	3.640794
H	4.012824	-3.780420	1.276348
H	4.470438	-3.473989	2.953474
H	5.704567	-3.526222	1.713823
H	-1.850070	1.117552	2.198880
H	-2.439787	-0.530069	2.388570
H	-2.498598	0.622341	-2.857111
H	-0.865520	0.836324	-2.228579
H	-1.548408	-0.774348	-2.343795
H	-4.259620	1.892935	-2.055679
H	-5.272990	1.995898	-0.627124
H	-5.928788	-0.452707	-0.940184
H	-6.262338	-0.975254	-3.285832
H	-5.222074	0.465312	-3.781237

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	1.430086
O1	C10	1.337710
O2	C10	1.207880
O3	C18	1.212813
C4	C6	1.517141
C4	C5	1.496474
C4	C7	1.508636
C4	C8	1.510991
C5	C6	1.532384
C5	H23	1.083825
C5	C9	1.474257
C6	H24	1.083749
C6	C10	1.473201
C7	H26	1.091794
C7	H25	1.091995
C7	H27	1.085839
C8	H28	1.092070
C8	H30	1.092031
C8	H29	1.090923
C9	C11	1.338604
C9	H31	1.083192
C11	C14	1.499896
C11	C13	1.498730
C12	C16	1.509387
C12	H32	1.092417
C12	C15	1.521642
C13	H35	1.093674
C13	H34	1.093423
C13	H33	1.088368
C14	H38	1.093625
C14	H37	1.093688
C14	H36	1.090043
C15	H40	1.090087
C15	H39	1.093061
C15	C18	1.510269
C16	C17	1.342527
C16	C19	1.482258
C17	C18	1.467811
C17	C20	1.496823
C19	H43	1.092368
C19	H42	1.092691
C19	H41	1.088042
C20	H45	1.093805
C20	H44	1.091637
C20	C21	1.500251
C21	H46	1.086402
C21	C22	1.327180
C22	H47	1.082855
C22	H48	1.084397

Solvation input


CPCM Dielectric	-0.02801824Eh
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	-965.42677387	Eh
Nuclear Repulsion	1780.86247122	Eh
Electronic Energy	-2746.28924510	Eh
One Electron Energy	-4847.98845526	Eh
Two Electron Energy	2101.69921017	Eh
Potential Energy	-1926.40914010	Eh
Kinetic Energy	960.98236623	Eh
Virial Ratio	2.00462486
Dispersion correction	-0.022147506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81595	-19.85665	1.95930
y	-3.16803	3.68044	0.51242
z	-6.74408	5.91363	-0.83045
μ [Debye]			5.56361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42677387	Eh
Final Single Point Energy	-965.44892138
CPCM Dielectric	-0.02801824	Eh
Nuclear Repulsion	1780.86247122	Eh
Dispersion correction	-0.022147506	Eh

Report data

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