Bioallethrin_S_CONF30_water

Title:	Bioallethrin_S_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454279
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_CONF30_water
O	-0.481723	-0.139504	-0.888879
O	0.473348	1.770107	-0.204824
O	-4.974446	-1.032532	-1.564434
C	2.991191	0.442049	-1.569624
C	3.090121	0.340586	-0.079366
C	1.826908	-0.122647	-0.767099
C	2.905560	1.808996	-2.200405
C	3.740141	-0.557206	-2.415300
C	3.951953	-0.661044	0.595160
C	0.571378	0.624628	-0.582859
C	5.135584	-0.399578	1.156890
C	-1.805169	0.388222	-0.749944
C	5.925151	-1.474595	1.839171
C	5.774304	0.955192	1.158458
C	-2.716572	-0.181076	-1.827081
C	-2.423448	-0.051081	0.555124
C	-3.626711	-0.617675	0.366410
C	-3.927818	-0.662938	-1.067413
C	-1.746107	0.208536	1.847301
C	-4.588168	-1.093895	1.410853
C	-5.309801	0.050692	2.058676
C	-5.306659	0.297230	3.363010
H	2.994543	1.292912	0.433902
H	1.698727	-1.195894	-0.857689
H	2.322375	1.781559	-3.122812
H	2.468425	2.558878	-1.545477
H	3.909410	2.150864	-2.459520
H	3.294168	-0.631362	-3.408587
H	4.778193	-0.243333	-2.541101
H	3.746422	-1.555388	-1.978924
H	3.579857	-1.681044	0.629720
H	-1.778221	1.479026	-0.795445
H	6.901490	-1.604784	1.365542
H	6.121676	-1.212900	2.882113
H	5.411342	-2.435496	1.824042
H	5.194376	1.707749	0.626842
H	5.932040	1.310649	2.180013
H	6.762647	0.909823	0.694225
H	-2.253719	-1.032889	-2.331491
H	-2.988862	0.545732	-2.592203
H	-0.753207	-0.246252	1.871366
H	-2.311587	-0.178707	2.691900
H	-1.605317	1.282121	1.993569
H	-5.315457	-1.763176	0.942888
H	-4.065446	-1.680134	2.169225
H	-5.862067	0.706083	1.391294
H	-5.849020	1.135570	3.780563
H	-4.769518	-0.334468	4.061798

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	1.336625
O1	C12	1.431540
O2	C10	1.210224
O3	C18	1.216166
C4	C6	1.522657
C4	C5	1.496981
C4	C7	1.507900
C4	C8	1.508179
C5	C6	1.511049
C5	H23	1.086050
C5	C9	1.483578
C6	H24	1.084664
C6	C10	1.472657
C7	H27	1.091663
C7	H26	1.087355
C7	H25	1.091647
C8	H30	1.089418
C8	H28	1.091334
C8	H29	1.091739
C9	H31	1.086301
C9	C11	1.335997
C11	C13	1.498194
C11	C14	1.497788
C12	C16	1.509456
C12	H32	1.092085
C12	C15	1.521506
C13	H34	1.093085
C13	H33	1.092937
C13	H35	1.089752
C14	H37	1.093071
C14	H38	1.092883
C14	H36	1.088703
C15	H39	1.092816
C15	C18	1.508775
C15	H40	1.089864
C16	C19	1.481861
C16	C17	1.343311
C17	C18	1.465798
C17	C20	1.497346
C19	H43	1.092612
C19	H42	1.087691
C19	H41	1.092365
C20	H44	1.093562
C20	H45	1.091807
C20	C21	1.500169
C21	H46	1.086248
C21	C22	1.327433
C22	H47	1.082275
C22	H48	1.084374

Solvation input


CPCM Dielectric	-0.03422655Eh
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	-965.41769787	Eh
Nuclear Repulsion	1769.56765279	Eh
Electronic Energy	-2734.98535065	Eh
One Electron Energy	-4825.23132803	Eh
Two Electron Energy	2090.24597738	Eh
Potential Energy	-1926.40563911	Eh
Kinetic Energy	960.98794124	Eh
Virial Ratio	2.00460959
Dispersion correction	-0.022325358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.65180	-23.38143	2.27037
y	0.83301	-1.04808	-0.21506
z	7.16928	-6.49143	0.67784
μ [Debye]			6.04729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41769787	Eh
Final Single Point Energy	-965.44002322
CPCM Dielectric	-0.03422655	Eh
Nuclear Repulsion	1769.56765279	Eh
Dispersion correction	-0.022325358	Eh

Report data

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