Bioresmethrin_CONF293_octanol

Title:	Bioresmethrin_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454526
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_CONF293_octanol
O	-1.830760	2.096530	0.452530
O	-2.254531	1.035062	-1.470230
O	2.293563	0.754717	0.943286
C	-4.815394	-0.050647	-0.041171
C	-3.690947	-0.973148	0.268904
C	-3.521537	0.528956	0.499117
C	-5.223867	0.152053	-1.479971
C	-5.979839	0.022643	0.917825
C	-3.664907	-1.901678	1.423093
C	-2.504630	1.227746	-0.302265
C	-2.528528	-2.306494	1.997562
C	-2.521197	-3.278875	3.134553
C	-1.190223	-1.801776	1.530608
C	-0.634600	2.686971	-0.082104
C	0.517423	1.758156	0.067491
C	0.876291	0.637610	-0.753035
C	1.416637	1.768377	1.079648
C	1.957263	0.065678	-0.173399
C	2.815351	-1.086351	-0.548436
C	4.200642	-0.652697	-0.965645
C	4.381852	0.065318	-2.145766
C	5.310853	-0.944206	-0.181750
C	5.646475	0.476616	-2.536631
C	6.580261	-0.533205	-0.570557
C	6.751937	0.177520	-1.748934
H	-3.146511	-1.323189	-0.606157
H	-3.562346	0.843308	1.535657
H	-4.418669	-0.038476	-2.184650
H	-6.038744	-0.532201	-1.724322
H	-5.588480	1.166912	-1.648995
H	-6.700326	-0.771896	0.712637
H	-5.672833	-0.068120	1.960136
H	-6.502463	0.975258	0.811466
H	-4.612842	-2.281893	1.792607
H	-2.027768	-2.853473	4.012689
H	-1.960307	-4.180939	2.874823
H	-3.527482	-3.580684	3.425727
H	-1.014888	-2.028012	0.476356
H	-0.371700	-2.244646	2.098377
H	-1.109296	-0.716842	1.635883
H	-0.477911	3.586840	0.511341
H	-0.781240	2.991510	-1.118893
H	0.395980	0.306671	-1.659494
H	1.546780	2.414999	1.934060
H	2.323720	-1.613359	-1.368397
H	2.882322	-1.793238	0.283020
H	3.524534	0.303603	-2.765271
H	5.184753	-1.500764	0.739580
H	5.771053	1.029987	-3.458870
H	7.435320	-0.769714	0.050054
H	7.740173	0.496986	-2.054106

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	1.333642
O1	C14	1.437099
O2	C10	1.209884
O3	C17	1.347257
O3	C18	1.354569
C4	C7	1.509332
C4	C6	1.517207
C4	C8	1.510290
C4	C5	1.487123
C5	H26	1.088426
C5	C9	1.481553
C5	C6	1.529057
C6	H27	1.083927
C6	C10	1.471265
C7	H29	1.091758
C7	H28	1.086838
C7	H30	1.091536
C8	H32	1.090368
C8	H33	1.091752
C8	H31	1.092015
C9	H34	1.086133
C9	C11	1.336132
C11	C12	1.496104
C11	C13	1.504608
C12	H35	1.093418
C12	H36	1.093516
C12	H37	1.090175
C13	H38	1.092416
C13	H40	1.093030
C13	H39	1.090172
C14	H41	1.089262
C14	C15	1.487358
C14	H42	1.090495
C15	C17	1.353939
C15	C16	1.434459
C16	H43	1.077909
C16	C18	1.353360
C17	H44	1.079387
C18	C19	1.484634
C19	C20	1.510348
C19	H45	1.091684
C19	H46	1.093386
C20	C22	1.389977
C20	C21	1.393222
C21	H47	1.084233
C21	C23	1.386078
C22	H48	1.083747
C22	C24	1.389780
C23	H49	1.082711
C23	C25	1.389954
C24	C25	1.386786
C24	H50	1.082691
C25	H51	1.082497

Solvation input


CPCM Dielectric	-0.02383744Eh
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	-1079.75099422	Eh
Nuclear Repulsion	2116.32723799	Eh
Electronic Energy	-3196.07823221	Eh
One Electron Energy	-5671.87418443	Eh
Two Electron Energy	2475.79595222	Eh
Potential Energy	-2154.62037951	Eh
Kinetic Energy	1074.86938528	Eh
Virial Ratio	2.00454158
Dispersion correction	-0.024771636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50279	19.47688	-0.02591
y	-11.53813	11.32779	-0.21034
z	6.03655	-5.18390	0.85264
μ [Debye]			2.23319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75099422	Eh
Final Single Point Energy	-1079.77576586
CPCM Dielectric	-0.02383744	Eh
Nuclear Repulsion	2116.32723799	Eh
Dispersion correction	-0.024771636	Eh

Report data

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