Bioresmethrin_CONF270_octanol

Title:	Bioresmethrin_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454518
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_CONF270_octanol
O	-1.675871	2.165063	0.382767
O	-0.762085	0.826524	1.922453
O	2.783201	2.398480	-0.096745
C	-2.178563	-1.297069	-0.000018
C	-2.847823	-1.225490	1.342400
C	-2.585946	0.049220	0.574812
C	-0.724268	-1.693796	-0.056619
C	-2.965268	-1.768851	-1.198864
C	-4.243060	-1.663644	1.555028
C	-1.576994	1.016491	1.051341
C	-4.667045	-2.534948	2.475877
C	-6.121897	-2.876545	2.598784
C	-3.776199	-3.231841	3.459424
C	-0.709762	3.189362	0.652336
C	0.618215	2.840299	0.084647
C	0.911561	2.488066	-1.273002
C	1.794281	2.759267	0.746173
C	2.238584	2.226152	-1.324186
C	3.135437	1.743962	-2.403026
C	3.684409	0.361061	-2.129592
C	2.847759	-0.655931	-1.675376
C	5.028312	0.073770	-2.342851
C	3.341823	-1.929599	-1.439245
C	5.526719	-1.202682	-2.111168
C	4.685514	-2.208212	-1.656939
H	-2.173183	-1.384486	2.176828
H	-3.441666	0.503771	0.086359
H	-0.163908	-1.413253	0.833262
H	-0.642011	-2.777445	-0.164135
H	-0.232984	-1.242344	-0.921381
H	-2.991820	-2.860135	-1.235032
H	-3.994885	-1.413292	-1.198102
H	-2.499273	-1.420028	-2.122744
H	-4.987426	-1.223727	0.897164
H	-6.738863	-2.319146	1.893757
H	-6.491117	-2.666556	3.606573
H	-6.291891	-3.942674	2.425416
H	-3.992869	-4.302937	3.479663
H	-3.954862	-2.863548	4.474057
H	-2.714247	-3.118048	3.248443
H	-0.641174	3.390762	1.723162
H	-1.121663	4.077064	0.172617
H	0.218751	2.426226	-2.098067
H	2.066129	2.926701	1.777048
H	3.963489	2.442035	-2.554119
H	2.563390	1.740872	-3.334047
H	1.798018	-0.451450	-1.499146
H	5.694485	0.854684	-2.691130
H	2.674624	-2.704493	-1.082065
H	6.576150	-1.408082	-2.281013
H	5.073858	-3.201298	-1.470071

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	1.433605
O1	C10	1.332661
O2	C10	1.207891
O3	C17	1.348570
O3	C18	1.353852
C4	C6	1.519501
C4	C5	1.501705
C4	C7	1.508499
C4	C8	1.509541
C5	C9	1.477794
C5	C6	1.510846
C5	H26	1.084753
C6	C10	1.476712
C6	H27	1.085108
C7	H28	1.088391
C7	H30	1.092237
C7	H29	1.092072
C8	H31	1.092206
C8	H32	1.089281
C8	H33	1.091963
C9	H34	1.086459
C9	C11	1.336749
C11	C12	1.499463
C11	C13	1.498877
C12	H36	1.093644
C12	H37	1.093428
C12	H35	1.090139
C13	H39	1.094093
C13	H40	1.088671
C13	H38	1.092979
C14	H41	1.091758
C14	C15	1.485812
C14	H42	1.089866
C15	C16	1.432945
C15	C17	1.351782
C16	C18	1.353591
C16	H43	1.079140
C17	H44	1.079184
C18	C19	1.483492
C19	C20	1.512796
C19	H45	1.093529
C19	H46	1.092725
C20	C22	1.390716
C20	C21	1.393043
C21	H47	1.083894
C21	C23	1.386394
C22	C24	1.389754
C22	H48	1.083933
C23	H49	1.083140
C23	C25	1.389432
C24	H50	1.082747
C24	C25	1.387458
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02707224Eh
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	-1079.75405886	Eh
Nuclear Repulsion	2115.99079504	Eh
Electronic Energy	-3195.74485391	Eh
One Electron Energy	-5671.28956660	Eh
Two Electron Energy	2475.54471269	Eh
Potential Energy	-2154.61863055	Eh
Kinetic Energy	1074.86457168	Eh
Virial Ratio	2.00454893
Dispersion correction	-0.023927843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.04529	20.35365	-0.69164
y	-20.68379	20.70497	0.02118
z	3.72953	-4.67930	-0.94977
μ [Debye]			2.98689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75405886	Eh
Final Single Point Energy	-1079.77798671
CPCM Dielectric	-0.02707224	Eh
Nuclear Repulsion	2115.99079504	Eh
Dispersion correction	-0.023927843	Eh

Report data

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