Bioresmethrin_CONF236_octanol

Title:	Bioresmethrin_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454505
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_CONF236_octanol
O	-1.531646	1.746436	0.924123
O	-2.250144	2.025409	-1.173262
O	2.098104	2.610820	-1.356235
C	-1.842313	-1.251475	0.046793
C	-2.771689	-0.854202	1.159156
C	-2.720827	-0.018308	-0.093900
C	-0.354089	-1.106695	0.256931
C	-2.207338	-2.426538	-0.825587
C	-4.009409	-1.616953	1.456480
C	-2.152862	1.342771	-0.179141
C	-4.169285	-2.463534	2.477301
C	-5.471355	-3.170560	2.701173
C	-3.095598	-2.779402	3.472848
C	-0.787785	2.976700	0.864021
C	0.522245	2.760706	0.196204
C	1.685588	2.148551	0.766224
C	0.839189	3.015186	-1.095108
C	2.609341	2.079743	-0.220355
C	3.968672	1.486044	-0.292556
C	3.951644	0.144867	-0.989431
C	4.457266	-0.005355	-2.275603
C	3.395893	-0.962741	-0.352618
C	4.416831	-1.240472	-2.911937
C	3.354354	-2.196110	-0.984305
C	3.866979	-2.338963	-2.268232
H	-2.271081	-0.428051	2.022657
H	-3.549299	-0.144176	-0.783856
H	0.150641	-0.823683	-0.669359
H	-0.098728	-0.372124	1.017686
H	0.066102	-2.061900	0.578764
H	-1.918283	-3.364063	-0.344902
H	-3.275652	-2.479841	-1.034296
H	-1.685775	-2.372433	-1.783324
H	-4.847198	-1.465886	0.781284
H	-5.871910	-2.954032	3.695276
H	-5.343466	-4.255246	2.650588
H	-6.225672	-2.886695	1.967156
H	-2.960283	-3.860038	3.560709
H	-3.369526	-2.423495	4.469514
H	-2.129565	-2.346945	3.218967
H	-0.652229	3.265272	1.905136
H	-1.370170	3.756098	0.372321
H	1.808246	1.801747	1.780716
H	0.294639	3.468929	-1.908310
H	4.340580	1.371420	0.727240
H	4.653896	2.165816	-0.804747
H	4.890362	0.847629	-2.784773
H	2.991340	-0.858894	0.648201
H	4.816950	-1.342333	-3.912815
H	2.923185	-3.047894	-0.473509
H	3.837758	-3.301761	-2.762265

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	1.438920
O1	C10	1.328927
O2	C10	1.209849
O3	C17	1.347800
O3	C18	1.354116
C4	C6	1.520619
C4	C5	1.502969
C4	C8	1.508331
C4	C7	1.509944
C5	H26	1.085287
C5	C9	1.483961
C5	C6	1.507135
C6	C10	1.477290
C6	H27	1.085471
C7	H30	1.092041
C7	H29	1.087912
C7	H28	1.092182
C8	H33	1.091886
C8	H31	1.092504
C8	H32	1.089814
C9	H34	1.086555
C9	C11	1.335790
C11	C12	1.498463
C11	C13	1.497895
C12	H36	1.093370
C12	H35	1.093421
C12	H37	1.090117
C13	H40	1.088437
C13	H39	1.093183
C13	H38	1.092613
C14	H41	1.088839
C14	H42	1.090139
C14	C15	1.486207
C15	C16	1.432838
C15	C17	1.353773
C16	H43	1.079126
C16	C18	1.353289
C17	H44	1.078756
C18	C19	1.485083
C19	H45	1.091530
C19	C20	1.511516
C19	H46	1.092685
C20	C21	1.390129
C20	C22	1.393264
C21	H47	1.083701
C21	C23	1.389989
C22	H48	1.084475
C22	C24	1.386345
C23	C25	1.386858
C23	H49	1.082695
C24	H50	1.082754
C24	C25	1.389842
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02621824Eh
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	-1079.75195665	Eh
Nuclear Repulsion	2150.78540964	Eh
Electronic Energy	-3230.53736629	Eh
One Electron Energy	-5740.62296488	Eh
Two Electron Energy	2510.08559859	Eh
Potential Energy	-2154.62158801	Eh
Kinetic Energy	1074.86963136	Eh
Virial Ratio	2.00454225
Dispersion correction	-0.025736232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90629	14.49664	0.59035
y	-22.52881	21.66755	-0.86126
z	11.54376	-10.14695	1.39680
μ [Debye]			4.43275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75195665	Eh
Final Single Point Energy	-1079.77769288
CPCM Dielectric	-0.02621824	Eh
Nuclear Repulsion	2150.78540964	Eh
Dispersion correction	-0.025736232	Eh

Report data

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