Bioresmethrin_CONF112_octanol

Title:	Bioresmethrin_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454450
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_CONF112_octanol
O	-1.653271	1.839960	0.504681
O	-2.495672	0.870278	-1.326365
O	1.930076	0.259812	-1.659539
C	-4.918943	0.254564	0.603774
C	-4.052283	-0.948482	0.482627
C	-3.419955	0.389247	0.832417
C	-5.561954	0.824992	-0.636139
C	-5.766223	0.426341	1.841587
C	-4.034102	-2.047431	1.478440
C	-2.506333	1.032667	-0.127883
C	-2.941412	-2.765479	1.751501
C	-2.964692	-3.893832	2.733960
C	-1.625970	-2.481906	1.079479
C	-0.623689	2.477879	-0.264030
C	0.489965	1.540407	-0.562594
C	1.366489	0.906961	0.379391
C	0.882448	1.100190	-1.779499
C	2.217000	0.139401	-0.341530
C	3.352439	-0.745584	0.030213
C	4.669177	-0.240564	-0.508626
C	5.441940	0.646767	0.235491
C	5.115511	-0.623002	-1.769845
C	6.634642	1.144075	-0.270278
C	6.306695	-0.124444	-2.279899
C	7.069839	0.760995	-1.531647
H	-3.853643	-1.256504	-0.542333
H	-3.134102	0.517760	1.870397
H	-5.009696	0.601689	-1.546368
H	-6.563952	0.406615	-0.753434
H	-5.667834	1.909517	-0.563121
H	-6.715074	-0.104218	1.736012
H	-5.276361	0.054610	2.741911
H	-5.996965	1.480867	2.005145
H	-4.966148	-2.288213	1.981966
H	-2.237572	-3.733023	3.534463
H	-2.688819	-4.836886	2.253863
H	-3.946238	-4.023786	3.190232
H	-0.833231	-3.128139	1.456626
H	-1.305014	-1.448279	1.231318
H	-1.681190	-2.633580	-0.001214
H	-0.282237	3.295759	0.369887
H	-1.029764	2.912970	-1.178529
H	1.360243	1.018049	1.452941
H	0.524227	1.295975	-2.778342
H	3.166385	-1.760670	-0.332351
H	3.387056	-0.802094	1.118954
H	5.107427	0.951621	1.220525
H	4.530418	-1.319586	-2.358719
H	7.225953	1.830689	0.322490
H	6.640717	-0.431449	-3.263040
H	7.999615	1.148564	-1.928073

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	1.334007
O1	C14	1.434537
O2	C10	1.209480
O3	C18	1.354242
O3	C17	1.348388
C4	C6	1.522295
C4	C8	1.509825
C4	C7	1.508720
C4	C5	1.487648
C5	H26	1.088521
C5	C9	1.483126
C5	C6	1.520431
C6	H27	1.084265
C6	C10	1.473387
C7	H28	1.087828
C7	H30	1.092125
C7	H29	1.092153
C8	H32	1.090290
C8	H33	1.091796
C8	H31	1.092226
C9	C11	1.335712
C9	H34	1.086381
C11	C12	1.496312
C11	C13	1.504133
C12	H35	1.093329
C12	H36	1.093595
C12	H37	1.090186
C13	H39	1.092910
C13	H40	1.092681
C13	H38	1.090088
C14	H41	1.089664
C14	C15	1.486008
C14	H42	1.091105
C15	C17	1.352291
C15	C16	1.434184
C16	H43	1.079300
C16	C18	1.353604
C17	H44	1.079047
C18	C19	1.486813
C19	H46	1.090756
C19	H45	1.093832
C19	C20	1.509699
C20	C22	1.391455
C20	C21	1.392203
C21	H47	1.084033
C21	C23	1.387680
C22	C24	1.388393
C22	H48	1.083668
C23	C25	1.388236
C23	H49	1.082803
C24	C25	1.387902
C24	H50	1.082769
C25	H51	1.082519

Solvation input


CPCM Dielectric	-0.02531946Eh
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	-1079.75266540	Eh
Nuclear Repulsion	2082.22656998	Eh
Electronic Energy	-3161.97923537	Eh
One Electron Energy	-5603.79099636	Eh
Two Electron Energy	2441.81176099	Eh
Potential Energy	-2154.61077394	Eh
Kinetic Energy	1074.85810855	Eh
Virial Ratio	2.00455368
Dispersion correction	-0.023346029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.30506	20.46505	0.15999
y	-10.40604	10.37601	-0.03003
z	11.36355	-10.12533	1.23822
μ [Debye]			3.17438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7526654	Eh
Final Single Point Energy	-1079.77601142
CPCM Dielectric	-0.02531946	Eh
Nuclear Repulsion	2082.22656998	Eh
Dispersion correction	-0.023346029	Eh

Report data

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