Bioallethrin_S_CONF86_water

Title:	Bioallethrin_S_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454302
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_CONF86_water
O	-0.536134	-0.098327	-0.859960
O	0.542187	1.867043	-0.893196
O	-5.033879	-1.043057	-1.100657
C	2.932654	-0.001320	-1.774416
C	3.089475	0.407612	-0.342812
C	1.771738	-0.186131	-0.810509
C	2.891591	1.078848	-2.826507
C	3.579693	-1.273385	-2.267097
C	3.905712	-0.348220	0.626128
C	0.565599	0.657367	-0.857994
C	4.703158	0.169895	1.566315
C	-1.826960	0.520918	-0.901791
C	5.455277	-0.721742	2.508220
C	4.912978	1.636739	1.794802
C	-2.790186	-0.340676	-1.704910
C	-2.427021	0.591497	0.481040
C	-3.653605	0.046361	0.517853
C	-3.980747	-0.517419	-0.794718
C	-1.695341	1.233688	1.597808
C	-4.585541	-0.053043	1.675005
C	-4.439148	-1.313922	2.476899
C	-3.519768	-2.256057	2.305805
H	3.053358	1.480582	-0.189127
H	1.585470	-1.215706	-0.525915
H	3.896185	1.236168	-3.223368
H	2.252011	0.788141	-3.662201
H	2.541034	2.035970	-2.447358
H	4.631447	-1.098988	-2.502181
H	3.530546	-2.084997	-1.542602
H	3.090047	-1.618289	-3.179392
H	3.830080	-1.430338	0.571862
H	-1.744748	1.524953	-1.323033
H	6.534250	-0.583409	2.401429
H	5.216474	-0.481677	3.547707
H	5.231672	-1.776003	2.346465
H	4.568057	2.262962	0.974210
H	4.396624	1.964190	2.701263
H	5.972677	1.850816	1.949978
H	-2.360633	-1.320655	-1.925587
H	-3.082263	0.109078	-2.653851
H	-0.768737	0.697226	1.814734
H	-2.284374	1.259229	2.512219
H	-1.414191	2.256148	1.338551
H	-4.458429	0.802376	2.344324
H	-5.618437	0.013499	1.320190
H	-5.169473	-1.431237	3.271466
H	-3.495052	-3.127425	2.947203
H	-2.758165	-2.199380	1.537031

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	1.335999
O1	C12	1.432287
O2	C10	1.210415
O3	C18	1.216134
C4	C7	1.508425
C4	C5	1.497100
C4	C6	1.520197
C4	C8	1.509816
C5	H23	1.084522
C5	C6	1.519112
C5	C9	1.475252
C6	H24	1.084304
C6	C10	1.472588
C7	H25	1.091539
C7	H27	1.087532
C7	H26	1.091768
C8	H29	1.089047
C8	H28	1.091726
C8	H30	1.091327
C9	H31	1.086114
C9	C11	1.337279
C11	C14	1.499287
C11	C13	1.499295
C12	C16	1.509065
C12	H32	1.091920
C12	C15	1.521561
C13	H35	1.089784
C13	H33	1.093034
C13	H34	1.093248
C14	H38	1.092186
C14	H36	1.088346
C14	H37	1.093397
C15	H39	1.092508
C15	C18	1.509014
C15	H40	1.089989
C16	C17	1.342772
C16	C19	1.481532
C17	C18	1.465508
C17	C20	1.489089
C19	H43	1.091643
C19	H41	1.092448
C19	H42	1.088007
C20	C21	1.501426
C20	H45	1.094164
C20	H44	1.093566
C21	C22	1.327460
C21	H46	1.085575
C22	H48	1.083635
C22	H47	1.082259

Solvation input


CPCM Dielectric	-0.03646833Eh
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	-965.41908007	Eh
Nuclear Repulsion	1789.87235085	Eh
Electronic Energy	-2755.29143092	Eh
One Electron Energy	-4865.93291230	Eh
Two Electron Energy	2110.64148137	Eh
Potential Energy	-1926.40895740	Eh
Kinetic Energy	960.98987733	Eh
Virial Ratio	2.00460900
Dispersion correction	-0.022312826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.96192	-23.00568	1.95624
y	-0.35245	0.63281	0.28036
z	7.67429	-6.82305	0.85123
μ [Debye]			5.46935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41908007	Eh
Final Single Point Energy	-965.4413929
CPCM Dielectric	-0.03646833	Eh
Nuclear Repulsion	1789.87235085	Eh
Dispersion correction	-0.022312826	Eh

Report data

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