Bioallethrin_CONF204_water

Title:	Bioallethrin_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454039
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF204_water
O	-0.477506	-0.013247	0.219243
O	0.660576	1.498793	1.405931
O	-4.676136	1.793551	-0.189400
C	2.732375	1.288984	-0.919325
C	3.176900	0.352609	0.161205
C	1.746441	0.281838	-0.350521
C	3.168084	1.041413	-2.343657
C	2.618743	2.758516	-0.593861
C	4.070730	-0.793467	-0.101233
C	0.628721	0.673147	0.520994
C	5.188373	-1.103598	0.563673
C	-1.658046	0.268081	0.978320
C	5.746676	-0.320628	1.712010
C	5.992825	-2.311267	0.184482
C	-2.375245	1.537291	0.535085
C	-2.636289	-0.846250	0.723756
C	-3.829467	-0.383215	0.319634
C	-3.764168	1.073064	0.168310
C	-2.242832	-2.257355	0.943830
C	-5.054405	-1.169581	0.004712
C	-5.093442	-1.725292	-1.389226
C	-4.133030	-1.639995	-2.301304
H	3.276651	0.820686	1.134929
H	1.527080	-0.553948	-1.005304
H	3.157476	-0.013046	-2.615362
H	2.509619	1.566428	-3.037676
H	4.180824	1.416927	-2.501637
H	3.537777	3.263196	-0.896854
H	1.796791	3.222396	-1.141844
H	2.476514	2.957282	0.465140
H	3.778711	-1.442583	-0.921868
H	-1.408246	0.292004	2.042667
H	6.778467	-0.027500	1.505829
H	5.779110	-0.932958	2.616230
H	5.188762	0.583615	1.943300
H	7.006213	-2.030360	-0.113047
H	5.541213	-2.865562	-0.637921
H	6.098896	-2.992146	1.032718
H	-1.900261	1.994763	-0.335661
H	-2.420145	2.296860	1.316182
H	-3.099631	-2.928414	0.945575
H	-1.562542	-2.591007	0.156933
H	-1.709242	-2.369367	1.889343
H	-5.941641	-0.548198	0.156774
H	-5.163109	-1.998912	0.710066
H	-6.011210	-2.247796	-1.640111
H	-4.261177	-2.078028	-3.282286
H	-3.195339	-1.129418	-2.117731

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	1.336386
O1	C12	1.431439
O2	C10	1.210710
O3	C18	1.216036
C4	C6	1.519851
C4	C7	1.509919
C4	C5	1.497313
C4	C8	1.509425
C5	C6	1.520883
C5	H23	1.084981
C5	C9	1.476921
C6	H24	1.084158
C6	C10	1.470360
C7	H27	1.091609
C7	H26	1.091274
C7	H25	1.088954
C8	H28	1.091389
C8	H30	1.086840
C8	H29	1.091364
C9	H31	1.086310
C9	C11	1.336939
C11	C14	1.499798
C11	C13	1.497806
C12	H32	1.093530
C12	C15	1.523721
C12	C16	1.504492
C13	H34	1.092526
C13	H33	1.092258
C13	H35	1.087391
C14	H38	1.092864
C14	H36	1.092880
C14	H37	1.089744
C15	H40	1.090447
C15	C18	1.509681
C15	H39	1.092286
C16	C19	1.481370
C16	C17	1.342159
C17	C18	1.465575
C17	C20	1.489302
C19	H42	1.092394
C19	H43	1.091448
C19	H41	1.088314
C20	H44	1.093813
C20	C21	1.501133
C20	H45	1.094135
C21	H46	1.085473
C21	C22	1.327235
C22	H47	1.081952
C22	H48	1.083352

Solvation input


CPCM Dielectric	-0.03736579Eh
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	-965.41970081	Eh
Nuclear Repulsion	1781.27416726	Eh
Electronic Energy	-2746.69386807	Eh
One Electron Energy	-4848.81475793	Eh
Two Electron Energy	2102.12088986	Eh
Potential Energy	-1926.42084819	Eh
Kinetic Energy	961.00114738	Eh
Virial Ratio	2.00459786
Dispersion correction	-0.022145222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82728	-22.12703	1.70025
y	-8.15237	5.97198	-2.18039
z	-4.39767	4.49718	0.09951
μ [Debye]			7.03249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41970081	Eh
Final Single Point Energy	-965.44184603
CPCM Dielectric	-0.03736579	Eh
Nuclear Repulsion	1781.27416726	Eh
Dispersion correction	-0.022145222	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License