Bioresmethrin_CONF84_octanol

Title:	Bioresmethrin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454647
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_CONF84_octanol
O	-1.579795	1.929620	0.294913
O	-0.944961	0.798215	2.117132
O	2.384436	2.703250	-1.284810
C	-1.600056	-1.571315	0.118973
C	-2.578521	-1.521456	1.244871
C	-2.302856	-0.261609	0.458405
C	-0.130446	-1.743598	0.417650
C	-2.008898	-2.207899	-1.187336
C	-3.911860	-2.173948	1.161782
C	-1.546528	0.846680	1.068911
C	-5.024162	-1.721173	1.745917
C	-6.324157	-2.455542	1.625851
C	-5.075975	-0.461856	2.553486
C	-0.713692	3.030763	0.621188
C	0.659032	2.776594	0.108225
C	1.709795	2.002585	0.703123
C	1.136492	3.173975	-1.094308
C	2.728790	1.988879	-0.187273
C	4.036886	1.283499	-0.214529
C	3.944120	0.013077	-1.027530
C	4.151745	0.027739	-2.403640
C	3.588837	-1.186003	-0.415555
C	4.004402	-1.131932	-3.152836
C	3.443559	-2.347067	-1.161450
C	3.648668	-2.322810	-2.534463
H	-2.124376	-1.525444	2.233079
H	-3.058103	0.043954	-0.257146
H	0.158268	-1.371579	1.398812
H	0.129902	-2.804049	0.383973
H	0.481146	-1.234939	-0.330322
H	-3.053574	-2.024897	-1.438861
H	-1.400799	-1.821098	-2.007172
H	-1.859960	-3.289420	-1.152869
H	-3.967410	-3.101962	0.599491
H	-7.093048	-1.820565	1.177761
H	-6.703284	-2.749960	2.608079
H	-6.234875	-3.354886	1.016502
H	-5.447480	-0.666331	3.560912
H	-5.773945	0.253687	2.110727
H	-4.109743	0.030405	2.650147
H	-0.721632	3.225290	1.694198
H	-1.157077	3.891074	0.121364
H	1.704686	1.517000	1.665379
H	0.715325	3.775673	-1.885075
H	4.321348	1.050301	0.812184
H	4.812036	1.938598	-0.619429
H	4.432577	0.951473	-2.896076
H	3.420260	-1.211520	0.654929
H	4.168634	-1.104984	-4.222528
H	3.168953	-3.271323	-0.668858
H	3.535169	-3.227173	-3.118132

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	1.438439
O1	C10	1.331517
O2	C10	1.209545
O3	C17	1.347307
O3	C18	1.354065
C4	C8	1.509581
C4	C6	1.524622
C4	C5	1.492490
C4	C7	1.509517
C5	H26	1.087575
C5	C6	1.510541
C5	C9	1.486756
C6	H27	1.084334
C6	C10	1.474128
C7	H28	1.088316
C7	H29	1.092461
C7	H30	1.091898
C8	H33	1.092272
C8	H31	1.090001
C8	H32	1.091572
C9	C11	1.335453
C9	H34	1.086493
C11	C12	1.497899
C11	C13	1.496907
C12	H37	1.089999
C12	H35	1.093240
C12	H36	1.093248
C13	H40	1.088700
C13	H39	1.093252
C13	H38	1.093038
C14	C15	1.487314
C14	H41	1.090529
C14	H42	1.089288
C15	C16	1.434258
C15	C17	1.353501
C16	C18	1.353271
C16	H43	1.077848
C17	H44	1.079229
C18	C19	1.486411
C19	C20	1.511141
C19	H45	1.090614
C19	H46	1.092683
C20	C21	1.391762
C20	C22	1.392312
C21	H47	1.083810
C21	C23	1.388467
C22	H48	1.083977
C22	C24	1.387636
C23	C25	1.388208
C23	H49	1.082561
C24	C25	1.388461
C24	H50	1.082730
C25	H51	1.082323

Solvation input


CPCM Dielectric	-0.02369307Eh
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	-1079.75215171	Eh
Nuclear Repulsion	2153.37841309	Eh
Electronic Energy	-3233.13056479	Eh
One Electron Energy	-5746.20005028	Eh
Two Electron Energy	2513.06948549	Eh
Potential Energy	-2154.62508282	Eh
Kinetic Energy	1074.87293111	Eh
Virial Ratio	2.00453935
Dispersion correction	-0.025493817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17338	19.80747	-0.36591
y	-16.51565	16.52747	0.01182
z	3.59958	-4.25306	-0.65348
μ [Debye]			1.90392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75215171	Eh
Final Single Point Energy	-1079.77764552
CPCM Dielectric	-0.02369307	Eh
Nuclear Repulsion	2153.37841309	Eh
Dispersion correction	-0.025493817	Eh

Report data

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