Bioallethrin_S_CONF6_water

Title:	Bioallethrin_S_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454298
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_S_CONF6_water
O	-0.434721	-0.353315	-1.668903
O	-0.189970	-0.256888	0.554236
O	-4.218240	-2.297878	0.441256
C	2.400970	1.319146	-0.389687
C	2.763307	-0.018635	0.181933
C	1.698022	0.061899	-0.883537
C	1.675670	2.308974	0.486961
C	3.340398	1.971694	-1.373170
C	4.043383	-0.692107	-0.141399
C	0.286430	-0.199099	-0.556357
C	5.067578	-0.859010	0.700232
C	-1.842008	-0.580641	-1.590849
C	6.313350	-1.572271	0.269412
C	5.082573	-0.359740	2.112138
C	-2.283166	-1.900442	-0.967089
C	-2.616757	0.481700	-0.854750
C	-3.593512	-0.057008	-0.105866
C	-3.474559	-1.516375	-0.122239
C	-2.329538	1.919033	-1.067540
C	-4.656468	0.648744	0.664632
C	-4.274267	1.039562	2.061830
C	-3.081795	0.893530	2.626013
H	2.384329	-0.187048	1.185493
H	1.989365	-0.251872	-1.880257
H	1.080833	1.838890	1.267259
H	2.402288	2.956852	0.980931
H	1.016368	2.948832	-0.103690
H	2.808919	2.704371	-1.983009
H	4.137287	2.498527	-0.844208
H	3.807472	1.255272	-2.048038
H	4.145444	-1.075871	-1.152578
H	-2.146271	-0.544357	-2.639292
H	6.511863	-2.435294	0.910022
H	6.251135	-1.924054	-0.760191
H	7.186582	-0.920119	0.352211
H	5.233807	-1.184003	2.813678
H	5.919340	0.327189	2.262430
H	4.172242	0.163467	2.399175
H	-1.516844	-2.351199	-0.334249
H	-2.562518	-2.646277	-1.711796
H	-3.129418	2.555091	-0.692698
H	-2.176801	2.135633	-2.126250
H	-1.411121	2.210364	-0.550663
H	-4.973300	1.549462	0.130097
H	-5.550210	0.019453	0.713351
H	-5.075294	1.494218	2.636597
H	-2.907497	1.217684	3.643850
H	-2.241329	0.449041	2.108468

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	C12	1.427665
O1	C10	1.334766
O2	C10	1.209840
O3	C18	1.217101
C4	C5	1.499232
C4	C7	1.508089
C4	C8	1.508503
C4	C6	1.522726
C5	C6	1.508822
C5	C9	1.482128
C5	H23	1.085873
C6	H24	1.084797
C6	C10	1.472331
C7	H27	1.092230
C7	H26	1.091662
C7	H25	1.087968
C8	H29	1.091964
C8	H30	1.089434
C8	H28	1.091416
C9	H31	1.086358
C9	C11	1.336104
C11	C14	1.497656
C11	C13	1.498764
C12	C15	1.524982
C12	H32	1.092303
C12	C16	1.506866
C13	H35	1.093020
C13	H34	1.089818
C13	H33	1.092976
C14	H36	1.092904
C14	H37	1.092995
C14	H38	1.088503
C15	H39	1.091292
C15	H40	1.090365
C15	C18	1.510197
C16	C19	1.481115
C16	C17	1.343534
C17	C18	1.464298
C17	C20	1.490513
C19	H43	1.093401
C19	H42	1.091380
C19	H41	1.088524
C20	H44	1.094259
C20	C21	1.500326
C20	H45	1.094146
C21	C22	1.327259
C21	H46	1.085686
C22	H48	1.082500
C22	H47	1.082334

Solvation input


CPCM Dielectric	-0.03848157Eh
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	-965.41621041	Eh
Nuclear Repulsion	1831.67204275	Eh
Electronic Energy	-2797.08825316	Eh
One Electron Energy	-4950.12997682	Eh
Two Electron Energy	2153.04172366	Eh
Potential Energy	-1926.41449346	Eh
Kinetic Energy	960.99828305	Eh
Virial Ratio	2.00459723
Dispersion correction	-0.024510099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.52650	-21.78660	1.73990
y	11.88241	-9.89405	1.98836
z	3.76182	-5.69856	-1.93674
μ [Debye]			8.32678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41621041	Eh
Final Single Point Energy	-965.44072051
CPCM Dielectric	-0.03848157	Eh
Nuclear Repulsion	1831.67204275	Eh
Dispersion correction	-0.024510099	Eh

Report data

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