Bioresmethrin_CONF24_octanol

Title:	Bioresmethrin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454509
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF24_octanol
O	-1.764650	2.118055	0.878418
O	-2.293713	1.641016	-1.243913
O	2.597025	2.614135	0.680051
C	-4.158339	-0.528567	0.097318
C	-2.882753	-1.144227	-0.353109
C	-2.840467	0.108434	0.512597
C	-5.047944	0.142840	-0.919259
C	-4.927284	-1.178897	1.222058
C	-2.339666	-2.417514	0.178482
C	-2.298071	1.346891	-0.070002
C	-1.028510	-2.667589	0.234969
C	-0.486318	-3.967405	0.739837
C	-0.016338	-1.645635	-0.203039
C	-0.993497	3.265034	0.486437
C	0.429416	2.879114	0.290125
C	1.003108	2.094514	-0.764094
C	1.451017	3.159687	1.132446
C	2.318457	1.958489	-0.472213
C	3.425946	1.213870	-1.129308
C	3.517216	-0.230678	-0.688175
C	3.626522	-0.568008	0.660301
C	3.495707	-1.253965	-1.630547
C	3.706394	-1.895544	1.053558
C	3.580777	-2.584573	-1.239763
C	3.683023	-2.910245	0.104576
H	-2.631813	-0.943026	-1.392950
H	-2.572422	-0.046160	1.551571
H	-4.499473	0.540703	-1.770126
H	-5.771529	-0.577730	-1.306160
H	-5.611513	0.962041	-0.467862
H	-5.567871	-0.449317	1.721439
H	-5.571057	-1.974072	0.839740
H	-4.275094	-1.615364	1.978979
H	-3.043716	-3.175735	0.508926
H	0.194139	-3.807252	1.580748
H	0.098903	-4.472768	-0.033536
H	-1.273278	-4.647776	1.066078
H	-0.060687	-0.744233	0.414037
H	-0.177920	-1.326287	-1.235193
H	0.998407	-2.035748	-0.137172
H	-1.085190	3.970127	1.311781
H	-1.418550	3.732961	-0.401819
H	0.500236	1.682657	-1.624627
H	1.506658	3.723708	2.051019
H	4.373962	1.723235	-0.933612
H	3.274961	1.251024	-2.209097
H	3.651988	0.209143	1.414973
H	3.408848	-1.009793	-2.682938
H	3.787856	-2.138795	2.105481
H	3.559855	-3.366362	-1.988679
H	3.742419	-3.946314	0.412728

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	C14	1.436623
O1	C10	1.333691
O2	C10	1.210205
O3	C18	1.354690
O3	C17	1.347450
C4	C7	1.508514
C4	C6	1.521517
C4	C5	1.486284
C4	C8	1.509717
C5	C9	1.482833
C5	H26	1.088449
C5	C6	1.523284
C6	H27	1.084073
C6	C10	1.472206
C7	H28	1.087699
C7	H30	1.091998
C7	H29	1.092011
C8	H33	1.090314
C8	H32	1.092206
C8	H31	1.091797
C9	H34	1.086176
C9	C11	1.335986
C11	C12	1.496123
C11	C13	1.503573
C12	H37	1.090249
C12	H36	1.093609
C12	H35	1.093527
C13	H38	1.093286
C13	H40	1.089144
C13	H39	1.092444
C14	H41	1.089384
C14	H42	1.090241
C14	C15	1.487331
C15	C17	1.353475
C15	C16	1.433910
C16	C18	1.354194
C16	H43	1.078436
C17	H44	1.079348
C18	C19	1.487536
C19	H45	1.093839
C19	C20	1.513158
C19	H46	1.090927
C20	C21	1.394319
C20	C22	1.391274
C21	H47	1.083578
C21	C23	1.386861
C22	C24	1.389412
C22	H48	1.083832
C23	H49	1.082751
C23	C25	1.389508
C24	H50	1.082824
C24	C25	1.386998
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02293729Eh
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	-1079.75061336	Eh
Nuclear Repulsion	2200.02811181	Eh
Electronic Energy	-3279.77872517	Eh
One Electron Energy	-5839.36415609	Eh
Two Electron Energy	2559.58543092	Eh
Potential Energy	-2154.60546400	Eh
Kinetic Energy	1074.85485064	Eh
Virial Ratio	2.00455481
Dispersion correction	-0.027686095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63985	13.94953	0.30967
y	-17.34346	17.00211	-0.34134
z	0.96719	-0.28215	0.68504
μ [Debye]			2.09863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75061336	Eh
Final Single Point Energy	-1079.77829946
CPCM Dielectric	-0.02293729	Eh
Nuclear Repulsion	2200.02811181	Eh
Dispersion correction	-0.027686095	Eh

Report data

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