Bioresmethrin_CONF349_octanol

Title:	Bioresmethrin_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454543
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_CONF349_octanol
O	-1.470475	1.462187	-0.310029
O	-1.427615	1.015798	1.879132
O	2.791623	1.794154	0.627987
C	-2.166024	-1.875391	0.892921
C	-3.376119	-1.184277	1.416282
C	-2.518581	-0.487774	0.372845
C	-0.982143	-2.078216	1.806238
C	-2.335375	-2.992688	-0.108167
C	-4.756262	-1.620490	1.081981
C	-1.755695	0.713348	0.754436
C	-5.823922	-0.818386	1.056850
C	-7.189946	-1.345142	0.739885
C	-5.756369	0.651986	1.332472
C	-0.696174	2.654467	-0.099218
C	0.761811	2.357079	-0.067864
C	1.654723	2.336807	-1.187697
C	1.516823	2.018683	1.005279
C	2.872754	1.993288	-0.708493
C	4.188693	1.770335	-1.360330
C	4.515464	0.302076	-1.500058
C	5.400547	-0.322416	-0.628320
C	3.912034	-0.454274	-2.502207
C	5.685084	-1.676425	-0.759070
C	4.194526	-1.805297	-2.636096
C	5.084182	-2.420747	-1.763865
H	-3.256321	-0.767777	2.413586
H	-2.911513	-0.469799	-0.637457
H	-0.044690	-2.068006	1.245853
H	-0.911976	-1.329501	2.592420
H	-1.061687	-3.052659	2.293599
H	-2.535782	-3.938755	0.399759
H	-3.150207	-2.812169	-0.809388
H	-1.422261	-3.122050	-0.692519
H	-4.900204	-2.676532	0.870519
H	-7.612378	-0.839235	-0.132660
H	-7.883308	-1.164444	1.565666
H	-7.181827	-2.416067	0.536086
H	-6.410602	0.919637	2.166559
H	-6.112697	1.221945	0.469901
H	-4.753445	1.002482	1.571340
H	-1.024063	3.168195	0.804841
H	-0.933926	3.292249	-0.949168
H	1.412717	2.557839	-2.215995
H	1.297187	1.911532	2.055782
H	4.976841	2.276352	-0.796934
H	4.155843	2.238892	-2.345485
H	5.877468	0.254057	0.155769
H	3.217471	0.020310	-3.186345
H	6.379528	-2.148391	-0.075448
H	3.723104	-2.378394	-3.424598
H	5.308669	-3.474498	-1.869749

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	1.332365
O1	C14	1.437190
O2	C10	1.209981
O3	C18	1.353667
O3	C17	1.348287
C4	C7	1.508927
C4	C5	1.488582
C4	C8	1.509705
C4	C6	1.523239
C5	C9	1.485542
C5	H26	1.087400
C5	C6	1.519621
C6	C10	1.473194
C6	H27	1.084172
C7	H29	1.087924
C7	H28	1.092224
C7	H30	1.092423
C8	H31	1.092334
C8	H33	1.091778
C8	H32	1.090068
C9	H34	1.086582
C9	C11	1.335627
C11	C13	1.497506
C11	C12	1.497985
C12	H35	1.093492
C12	H37	1.090174
C12	H36	1.093305
C13	H40	1.088927
C13	H38	1.093325
C13	H39	1.093550
C14	C15	1.488336
C14	H42	1.088902
C14	H41	1.090298
C15	C17	1.355061
C15	C16	1.432386
C16	C18	1.353234
C16	H43	1.079268
C17	H44	1.078554
C18	C19	1.485360
C19	C20	1.510658
C19	H46	1.091401
C19	H45	1.092998
C20	C22	1.393017
C20	C21	1.390428
C21	C23	1.389747
C21	H47	1.083776
C22	C24	1.386720
C22	H48	1.084294
C23	H49	1.082748
C23	C25	1.387340
C24	C25	1.389623
C24	H50	1.082781
C25	H51	1.082588

Solvation input


CPCM Dielectric	-0.02395893Eh
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	-1079.75330487	Eh
Nuclear Repulsion	2083.52780157	Eh
Electronic Energy	-3163.28110645	Eh
One Electron Energy	-5606.48453875	Eh
Two Electron Energy	2443.20343231	Eh
Potential Energy	-2154.61322143	Eh
Kinetic Energy	1074.85991656	Eh
Virial Ratio	2.00455258
Dispersion correction	-0.022639447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.27690	23.93733	-0.33957
y	-13.09510	13.09064	-0.00446
z	1.71258	-2.84932	-1.13674
μ [Debye]			3.01555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75330487	Eh
Final Single Point Energy	-1079.77594432
CPCM Dielectric	-0.02395893	Eh
Nuclear Repulsion	2083.52780157	Eh
Dispersion correction	-0.022639447	Eh

Report data

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