Bioresmethrin_CONF239_octanol

Title:	Bioresmethrin_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454508
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_CONF239_octanol
O	-1.448097	1.399621	-0.422450
O	-1.533095	1.127537	1.795438
O	2.737111	1.961112	0.803265
C	-2.203910	-1.835126	1.001164
C	-3.452582	-1.118956	1.382540
C	-2.530461	-0.496755	0.350733
C	-1.088849	-1.955240	2.010847
C	-2.295330	-3.029361	0.083074
C	-4.799654	-1.609758	0.991305
C	-1.793329	0.736379	0.680364
C	-5.841072	-0.837135	0.671280
C	-7.172278	-1.429068	0.321493
C	-5.780886	0.658436	0.636128
C	-0.704289	2.620036	-0.269781
C	0.752237	2.362280	-0.100970
C	1.728198	2.239752	-1.142653
C	1.431546	2.181170	1.057019
C	2.915626	1.999868	-0.538515
C	4.284137	1.746210	-1.063179
C	4.582292	0.272591	-1.217912
C	4.602279	-0.310959	-2.480843
C	4.821707	-0.530729	-0.104623
C	4.855255	-1.668280	-2.633285
C	5.071670	-1.887466	-0.253691
C	5.088670	-2.461365	-1.519094
H	-3.406116	-0.628813	2.352546
H	-2.855652	-0.565248	-0.681438
H	-0.111836	-1.973908	1.522919
H	-1.084412	-1.151657	2.743860
H	-1.197940	-2.893686	2.558843
H	-2.506938	-3.937293	0.652152
H	-3.073430	-2.922776	-0.673242
H	-1.348573	-3.183803	-0.438301
H	-4.943931	-2.686997	1.000719
H	-7.949613	-1.081920	1.007514
H	-7.159945	-2.518672	0.351502
H	-7.487390	-1.123148	-0.679796
H	-6.024955	1.034239	-0.361534
H	-4.807825	1.059279	0.915356
H	-6.523444	1.088259	1.314294
H	-1.106550	3.212023	0.553434
H	-0.885360	3.168710	-1.193245
H	1.561593	2.327518	-2.205351
H	1.138368	2.195437	2.094822
H	5.023217	2.212978	-0.406739
H	4.371833	2.238146	-2.032576
H	4.421625	0.302040	-3.356357
H	4.817802	-0.095116	0.887861
H	4.871534	-2.103840	-3.624511
H	5.257398	-2.498434	0.620741
H	5.286627	-3.519400	-1.635658

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	C10	1.332394
O1	C14	1.437349
O2	C10	1.210007
O3	C17	1.348079
O3	C18	1.354158
C4	C7	1.509055
C4	C5	1.489137
C4	C8	1.509120
C4	C6	1.523461
C5	C9	1.486121
C5	H26	1.087801
C5	C6	1.517256
C6	H27	1.084351
C6	C10	1.473988
C7	H29	1.087692
C7	H28	1.092235
C7	H30	1.092191
C8	H31	1.092231
C8	H32	1.090327
C8	H33	1.091803
C9	H34	1.086898
C9	C11	1.335632
C11	C13	1.497194
C11	C12	1.498281
C12	H35	1.093337
C12	H37	1.093372
C12	H36	1.090087
C13	H38	1.093676
C13	H40	1.093640
C13	H39	1.088803
C14	C15	1.488759
C14	H42	1.089319
C14	H41	1.090846
C15	C17	1.354696
C15	C16	1.432696
C16	C18	1.353703
C16	H43	1.079253
C17	H44	1.078514
C18	C19	1.487426
C19	H45	1.093172
C19	H46	1.090606
C19	C20	1.511420
C20	C21	1.391375
C20	C22	1.393576
C21	H47	1.083941
C21	C23	1.389084
C22	C24	1.387602
C22	H48	1.083881
C23	H49	1.082823
C23	C25	1.387403
C24	H50	1.082778
C24	C25	1.389566
C25	H51	1.082687

Solvation input


CPCM Dielectric	-0.02363697Eh
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	-1079.75274652	Eh
Nuclear Repulsion	2083.12915614	Eh
Electronic Energy	-3162.88190266	Eh
One Electron Energy	-5605.67942050	Eh
Two Electron Energy	2442.79751784	Eh
Potential Energy	-2154.59807662	Eh
Kinetic Energy	1074.84533010	Eh
Virial Ratio	2.00456570
Dispersion correction	-0.022729840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12592	23.86782	-0.25810
y	-13.49832	13.40790	-0.09042
z	0.48735	-1.64626	-1.15890
μ [Debye]			3.02661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75274652	Eh
Final Single Point Energy	-1079.77547636
CPCM Dielectric	-0.02363697	Eh
Nuclear Repulsion	2083.12915614	Eh
Dispersion correction	-0.022729840	Eh

Report data

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