Bioresmethrin_CONF589_octanol

Title:	Bioresmethrin_CONF589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454607
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_CONF589_octanol
O	-1.222974	0.900208	1.348681
O	-2.050012	2.194758	-0.271495
O	1.982272	1.011944	-1.685532
C	-3.360051	-1.078564	0.167395
C	-3.663304	-0.630661	1.567930
C	-3.372088	0.403026	0.510978
C	-2.061112	-1.799366	-0.096433
C	-4.493765	-1.557399	-0.705569
C	-5.030007	-0.709321	2.144795
C	-2.161494	1.250216	0.476324
C	-5.478893	-1.707171	2.910948
C	-6.868808	-1.695925	3.470253
C	-4.657034	-2.906580	3.270932
C	0.012547	1.635828	1.337108
C	0.922851	1.173580	0.255631
C	1.816385	0.053516	0.298803
C	1.072221	1.710096	-0.978282
C	2.434497	0.003325	-0.903985
C	3.485117	-0.882931	-1.470234
C	4.753262	-0.124812	-1.780806
C	5.727729	0.051052	-0.802162
C	4.950813	0.446354	-3.034371
C	6.877590	0.780322	-1.070401
C	6.098628	1.179188	-3.304820
C	7.065144	1.349305	-2.323092
H	-2.856399	-0.810596	2.271845
H	-4.232674	0.936242	0.119139
H	-1.268414	-1.527013	0.597019
H	-2.213722	-2.876660	-0.003510
H	-1.700472	-1.607521	-1.109022
H	-4.700888	-2.613682	-0.519796
H	-5.417934	-1.007143	-0.531282
H	-4.239748	-1.452027	-1.762042
H	-5.704541	0.113089	1.922938
H	-7.433317	-2.571758	3.138910
H	-7.424955	-0.805846	3.175543
H	-6.853287	-1.735254	4.562894
H	-4.557040	-3.000813	4.355730
H	-3.655633	-2.888678	2.843455
H	-5.146084	-3.822493	2.928049
H	0.452517	1.442549	2.314191
H	-0.183334	2.706007	1.264855
H	1.979691	-0.616062	1.128618
H	0.620442	2.557106	-1.469718
H	3.114850	-1.375671	-2.373911
H	3.682449	-1.669694	-0.741257
H	5.586358	-0.387896	0.178862
H	4.204139	0.313944	-3.808679
H	7.628783	0.903742	-0.300398
H	6.238473	1.616500	-4.285241
H	7.961226	1.918971	-2.533773

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	1.437979
O1	C10	1.328282
O2	C10	1.209885
O3	C17	1.347521
O3	C18	1.353749
C4	C8	1.508859
C4	C6	1.520955
C4	C5	1.501359
C4	C7	1.508775
C5	C6	1.506806
C5	C9	1.485543
C5	H26	1.085803
C6	H27	1.085571
C6	C10	1.477995
C7	H28	1.087852
C7	H29	1.092010
C7	H30	1.091880
C8	H32	1.089608
C8	H33	1.091679
C8	H31	1.092312
C9	H34	1.086543
C9	C11	1.335737
C11	C13	1.497873
C11	C12	1.498270
C12	H37	1.093459
C12	H35	1.093408
C12	H36	1.090135
C13	H40	1.093451
C13	H38	1.093465
C13	H39	1.088972
C14	H41	1.088863
C14	H42	1.090355
C14	C15	1.487252
C15	C17	1.353773
C15	C16	1.433461
C16	C18	1.353248
C16	H43	1.078701
C17	H44	1.078443
C18	C19	1.486570
C19	C20	1.509765
C19	H45	1.093857
C19	H46	1.090570
C20	C22	1.391647
C20	C21	1.392213
C21	H47	1.084006
C21	C23	1.387792
C22	H48	1.083793
C22	C24	1.388405
C23	C25	1.388579
C23	H49	1.082787
C24	H50	1.082600
C24	C25	1.388122
C25	H51	1.082529

Solvation input


CPCM Dielectric	-0.02580699Eh
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	-1079.75217366	Eh
Nuclear Repulsion	2055.58832069	Eh
Electronic Energy	-3135.34049434	Eh
One Electron Energy	-5550.22726486	Eh
Two Electron Energy	2414.88677052	Eh
Potential Energy	-2154.61755801	Eh
Kinetic Energy	1074.86538435	Eh
Virial Ratio	2.00454642
Dispersion correction	-0.023322585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66163	24.81200	0.15037
y	-17.83511	16.35713	-1.47798
z	10.57882	-9.62715	0.95167
μ [Debye]			4.48446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75217366	Eh
Final Single Point Energy	-1079.77549624
CPCM Dielectric	-0.02580699	Eh
Nuclear Repulsion	2055.58832069	Eh
Dispersion correction	-0.023322585	Eh

Report data

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