Bioresmethrin_CONF486_water

Title:	Bioresmethrin_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454738
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_CONF486_water
O	-1.599887	2.179347	0.656813
O	-2.092513	1.219218	-1.302346
O	2.278173	2.055706	-1.487901
C	-4.242990	-0.203448	0.561548
C	-3.158829	-1.146826	0.137129
C	-2.786432	0.190966	0.745681
C	-5.079723	0.452720	-0.508558
C	-5.015936	-0.470829	1.829788
C	-2.833552	-2.385433	0.870515
C	-2.140173	1.218160	-0.091873
C	-2.571630	-3.580853	0.330773
C	-2.233523	-4.757060	1.197545
C	-2.577106	-3.877633	-1.138003
C	-0.865041	3.221833	-0.009657
C	0.510427	2.775713	-0.352947
C	1.615407	2.623385	0.547558
C	0.975842	2.410650	-1.569833
C	2.662147	2.189799	-0.190694
C	4.061409	1.831050	0.151033
C	4.323634	0.351020	0.007585
C	5.101879	-0.141739	-1.033535
C	3.769562	-0.548135	0.916401
C	5.329249	-1.506901	-1.162556
C	3.995264	-1.910467	0.791297
C	4.778221	-2.394882	-0.250156
H	-3.018291	-1.190007	-0.937335
H	-2.445803	0.174285	1.775237
H	-5.410462	1.444142	-0.192466
H	-4.559008	0.557439	-1.457886
H	-5.973271	-0.146446	-0.693024
H	-5.468981	0.450601	2.200025
H	-5.822940	-1.181689	1.641524
H	-4.396019	-0.874690	2.628918
H	-2.792281	-2.302730	1.952748
H	-2.968246	-5.557305	1.076757
H	-2.192909	-4.493558	2.254115
H	-1.266443	-5.182983	0.918294
H	-2.909159	-3.047044	-1.755936
H	-3.228228	-4.727977	-1.352301
H	-1.578725	-4.164254	-1.475897
H	-0.836151	4.036969	0.711371
H	-1.404297	3.571365	-0.890019
H	1.623918	2.822325	1.607869
H	0.520490	2.367541	-2.546861
H	4.239057	2.145260	1.180759
H	4.758341	2.393281	-0.475791
H	5.539383	0.546210	-1.747246
H	3.158328	-0.176349	1.730903
H	5.939575	-1.875029	-1.977147
H	3.562616	-2.595656	1.508910
H	4.957541	-3.457656	-0.347426

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	1.332787
O1	C14	1.439082
O2	C10	1.211411
O3	C18	1.359472
O3	C17	1.352318
C4	C6	1.520207
C4	C8	1.509096
C4	C7	1.508577
C4	C5	1.498499
C5	C9	1.475740
C5	H26	1.084476
C5	C6	1.516147
C6	H27	1.084570
C6	C10	1.474542
C7	H29	1.087811
C7	H28	1.091888
C7	H30	1.091538
C8	H33	1.089041
C8	H31	1.091494
C8	H32	1.091797
C9	H34	1.086173
C9	C11	1.337518
C11	C13	1.498470
C11	C12	1.499691
C12	H36	1.089689
C12	H35	1.093069
C12	H37	1.092994
C13	H40	1.092286
C13	H38	1.087188
C13	H39	1.092231
C14	H41	1.088652
C14	C15	1.486198
C14	H42	1.089957
C15	C17	1.353031
C15	C16	1.433560
C16	C18	1.352286
C16	H43	1.078846
C17	H44	1.078790
C18	C19	1.484390
C19	H45	1.091156
C19	H46	1.093035
C19	C20	1.509910
C20	C22	1.393349
C20	C21	1.390111
C21	C23	1.389968
C21	H47	1.083544
C22	C24	1.386557
C22	H48	1.084087
C23	H49	1.082393
C23	C25	1.387305
C24	H50	1.082422
C24	C25	1.390073
C25	H51	1.082176

Solvation input


CPCM Dielectric	-0.03151653Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74189297	Eh
Nuclear Repulsion	2085.75718613	Eh
Electronic Energy	-3165.49907911	Eh
One Electron Energy	-5611.26908335	Eh
Two Electron Energy	2445.77000425	Eh
Potential Energy	-2154.59873917	Eh
Kinetic Energy	1074.85684619	Eh
Virial Ratio	2.00454483
Dispersion correction	-0.021742706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53941	20.50587	-0.03355
y	-19.02182	19.07830	0.05648
z	5.50967	-4.29742	1.21225
μ [Debye]			3.08582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74189297	Eh
Final Single Point Energy	-1079.76363568
CPCM Dielectric	-0.03151653	Eh
Nuclear Repulsion	2085.75718613	Eh
Dispersion correction	-0.021742706	Eh

Report data

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