Bioresmethrin_CONF262_octanol

Title:	Bioresmethrin_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454516
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_CONF262_octanol
O	-1.360041	1.988979	0.934345
O	-2.260359	1.419865	-1.031641
O	2.063346	2.117241	-1.833185
C	-4.147803	-0.187517	0.963620
C	-3.271053	-1.098255	0.156127
C	-2.651006	0.065518	0.902252
C	-5.103295	0.721816	0.230850
C	-4.684167	-0.650977	2.296304
C	-2.954488	-2.478169	0.571385
C	-2.090785	1.203245	0.145653
C	-2.918371	-3.559641	-0.214609
C	-2.565986	-4.903698	0.349553
C	-3.204263	-3.564618	-1.685423
C	-0.706938	3.122250	0.337084
C	0.573172	2.733559	-0.312238
C	1.845392	2.559986	0.321116
C	0.774517	2.446813	-1.620445
C	2.714758	2.187100	-0.647573
C	4.159641	1.831881	-0.627754
C	4.409828	0.380881	-0.285838
C	5.088586	0.040676	0.879688
C	3.967053	-0.640296	-1.124731
C	5.325078	-1.289658	1.202937
C	4.199549	-1.969343	-0.803172
C	4.880640	-2.299077	0.362282
H	-3.345137	-0.937572	-0.913799
H	-2.116871	-0.171530	1.816319
H	-6.073191	0.230434	0.128799
H	-5.264166	1.649493	0.784719
H	-4.766685	0.982756	-0.770757
H	-3.960650	-1.228576	2.870446
H	-4.975604	0.205384	2.907834
H	-5.570767	-1.273425	2.157271
H	-2.718307	-2.617845	1.622409
H	-2.340834	-4.859067	1.415219
H	-1.696490	-5.328716	-0.159587
H	-3.383175	-5.616382	0.208114
H	-2.316055	-3.863285	-2.248077
H	-3.536888	-2.605519	-2.076556
H	-3.976619	-4.301291	-1.921238
H	-0.524851	3.802548	1.167745
H	-1.374339	3.623254	-0.364618
H	2.077906	2.702160	1.365350
H	0.124642	2.449250	-2.481395
H	4.660975	2.465740	0.104935
H	4.605101	2.068572	-1.597686
H	5.439277	0.823557	1.541986
H	3.439175	-0.399098	-2.040003
H	5.857377	-1.534683	2.113384
H	3.850301	-2.751094	-1.465699
H	5.063968	-3.336462	0.611244

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	1.437904
O1	C10	1.331691
O2	C10	1.209008
O3	C18	1.354582
O3	C17	1.347203
C4	C5	1.500060
C4	C6	1.519274
C4	C8	1.509479
C4	C7	1.508908
C5	H26	1.084458
C5	C6	1.515100
C5	C9	1.475403
C6	H27	1.084901
C6	C10	1.476724
C7	H29	1.092353
C7	H30	1.088399
C7	H28	1.092048
C8	H32	1.091906
C8	H31	1.089374
C8	H33	1.092168
C9	H34	1.086251
C9	C11	1.337413
C11	C12	1.499648
C11	C13	1.498350
C12	H36	1.093566
C12	H35	1.090105
C12	H37	1.093490
C13	H38	1.093021
C13	H40	1.093083
C13	H39	1.087886
C14	C15	1.487071
C14	H41	1.089017
C14	H42	1.090328
C15	C16	1.431715
C15	C17	1.354315
C16	H43	1.079213
C16	C18	1.353957
C17	H44	1.078693
C18	C19	1.488039
C19	C20	1.511589
C19	H46	1.093264
C19	H45	1.090847
C20	C22	1.393770
C20	C21	1.391008
C21	C23	1.389319
C21	H47	1.083755
C22	H48	1.083769
C22	C24	1.387019
C23	C25	1.386778
C23	H49	1.082725
C24	C25	1.389566
C24	H50	1.082613
C25	H51	1.082478

Solvation input


CPCM Dielectric	-0.02507775Eh
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	-1079.75414857	Eh
Nuclear Repulsion	2075.44409684	Eh
Electronic Energy	-3155.19824541	Eh
One Electron Energy	-5590.35816073	Eh
Two Electron Energy	2435.15991532	Eh
Potential Energy	-2154.61128881	Eh
Kinetic Energy	1074.85714024	Eh
Virial Ratio	2.00455596
Dispersion correction	-0.021660463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13111	21.30464	0.17353
y	-18.81769	18.73531	-0.08238
z	5.12336	-4.13380	0.98956
μ [Debye]			2.56220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75414857	Eh
Final Single Point Energy	-1079.77580903
CPCM Dielectric	-0.02507775	Eh
Nuclear Repulsion	2075.44409684	Eh
Dispersion correction	-0.021660463	Eh

Report data

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