Bioresmethrin_CONF291_octanol

Title:	Bioresmethrin_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454525
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_CONF291_octanol
O	-1.132458	1.346251	1.486510
O	-0.976739	-0.884539	1.529930
O	2.590574	2.266408	-0.825096
C	-3.500709	-0.529688	-0.360517
C	-3.872217	-1.102566	0.974749
C	-3.036324	0.160138	0.911425
C	-2.519353	-1.290519	-1.218116
C	-4.529900	0.216591	-1.174177
C	-5.239212	-1.045884	1.525979
C	-1.623704	0.118200	1.335451
C	-5.868679	-2.021010	2.190658
C	-7.260140	-1.818644	2.712363
C	-5.287792	-3.368937	2.493251
C	0.245324	1.491572	1.866723
C	1.142486	1.515726	0.680813
C	1.426712	0.470383	-0.260299
C	1.878986	2.576874	0.277115
C	2.305086	0.984741	-1.152526
C	2.989408	0.414142	-2.341979
C	4.468483	0.216215	-2.112208
C	5.370277	1.251597	-2.342245
C	4.949978	-0.999545	-1.635214
C	6.726024	1.074541	-2.101218
C	6.305327	-1.180692	-1.396880
C	7.197884	-0.142698	-1.628775
H	-3.300512	-1.984653	1.241370
H	-3.543986	1.094127	1.128195
H	-3.062075	-1.949258	-1.899149
H	-1.922045	-0.609766	-1.828639
H	-1.836244	-1.913443	-0.643973
H	-5.159787	-0.481058	-1.729961
H	-5.183721	0.842292	-0.568019
H	-4.039302	0.867847	-1.900357
H	-5.774785	-0.111807	1.382200
H	-7.953880	-2.538989	2.270253
H	-7.639018	-0.817663	2.505873
H	-7.301093	-1.977805	3.793508
H	-4.331225	-3.559339	2.012551
H	-5.973615	-4.159840	2.181872
H	-5.146502	-3.493765	3.569685
H	0.528689	0.708608	2.571346
H	0.296841	2.444587	2.392044
H	1.032941	-0.532960	-0.272349
H	1.992598	3.577059	0.666730
H	2.830445	1.062726	-3.208194
H	2.514567	-0.540484	-2.571913
H	5.013244	2.202599	-2.720020
H	4.258487	-1.814035	-1.452235
H	7.415659	1.888474	-2.286184
H	6.664456	-2.134626	-1.031729
H	8.255583	-0.282834	-1.445417

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	1.436650
O1	C10	1.331259
O2	C10	1.209079
O3	C17	1.348190
O3	C18	1.353286
C4	C5	1.499714
C4	C6	1.519654
C4	C8	1.509374
C4	C7	1.509106
C5	C6	1.515635
C5	C9	1.475040
C5	H26	1.084440
C6	H27	1.084917
C6	C10	1.475484
C7	H28	1.091920
C7	H30	1.088261
C7	H29	1.092218
C8	H33	1.091860
C8	H32	1.089225
C8	H31	1.091956
C9	H34	1.086283
C9	C11	1.337497
C11	C12	1.499764
C11	C13	1.498633
C12	H37	1.093565
C12	H35	1.093450
C12	H36	1.090023
C13	H40	1.092820
C13	H38	1.087357
C13	H39	1.092171
C14	H41	1.090790
C14	C15	1.487234
C14	H42	1.089428
C15	C17	1.353307
C15	C16	1.434998
C16	H43	1.077914
C16	C18	1.353578
C17	H44	1.079388
C18	C19	1.486162
C19	C20	1.509845
C19	H46	1.090713
C19	H45	1.093736
C20	C22	1.391917
C20	C21	1.392180
C21	C23	1.388342
C21	H47	1.083786
C22	H48	1.083990
C22	C24	1.388016
C23	H49	1.082726
C23	C25	1.388353
C24	H50	1.082728
C24	C25	1.388476
C25	H51	1.082583

Solvation input


CPCM Dielectric	-0.02522114Eh
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	-1079.75519523	Eh
Nuclear Repulsion	2040.11554146	Eh
Electronic Energy	-3119.87073669	Eh
One Electron Energy	-5519.43497588	Eh
Two Electron Energy	2399.56423919	Eh
Potential Energy	-2154.61448042	Eh
Kinetic Energy	1074.85928518	Eh
Virial Ratio	2.00455493
Dispersion correction	-0.022072934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.65831	29.03911	-0.61920
y	-12.80195	13.22285	0.42089
z	1.75786	-2.04684	-0.28898
μ [Debye]			2.03990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75519523	Eh
Final Single Point Energy	-1079.77726817
CPCM Dielectric	-0.02522114	Eh
Nuclear Repulsion	2040.11554146	Eh
Dispersion correction	-0.022072934	Eh

Report data

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