Bioallethrin_CONF277_water

Title:	Bioallethrin_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454061
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_CONF277_water
O	-0.182599	0.412318	1.597051
O	-0.057468	-0.233563	-0.541332
O	-3.633935	2.219993	-1.059377
C	2.477720	-1.758182	0.591067
C	2.875824	-0.587213	-0.238437
C	1.863418	-0.393299	0.878165
C	3.419161	-2.266969	1.655617
C	1.648438	-2.851424	-0.035670
C	4.212708	0.050781	-0.150722
C	0.467973	-0.079570	0.538364
C	4.499666	1.272621	-0.608377
C	-1.556204	0.785368	1.469251
C	3.484556	2.177531	-1.235965
C	5.885729	1.833445	-0.522101
C	-1.840609	1.974884	0.557846
C	-2.455960	-0.318994	0.974192
C	-3.323767	0.129638	0.052838
C	-3.024579	1.527503	-0.265651
C	-2.358671	-1.681438	1.548754
C	-4.400057	-0.620732	-0.663247
C	-3.890185	-1.125724	-1.981731
C	-4.306418	-0.698928	-3.167314
H	2.423996	-0.569331	-1.226590
H	2.224646	0.081420	1.783100
H	3.963321	-1.465642	2.154637
H	2.865663	-2.814058	2.420630
H	4.151960	-2.952330	1.225410
H	1.035012	-2.502787	-0.863431
H	2.306453	-3.630261	-0.425675
H	0.991791	-3.317123	0.702156
H	5.011773	-0.532590	0.297184
H	-1.839032	1.019543	2.497635
H	3.744054	2.386603	-2.277120
H	3.466225	3.143865	-0.726045
H	2.473598	1.773160	-1.217791
H	6.584724	1.135305	-0.062263
H	5.897922	2.758859	0.059254
H	6.267271	2.088636	-1.514054
H	-1.005376	2.224840	-0.098556
H	-2.085716	2.878732	1.116765
H	-2.255411	-1.640823	2.634208
H	-3.226436	-2.291056	1.304351
H	-1.475818	-2.200995	1.166875
H	-5.264994	0.027509	-0.820099
H	-4.736843	-1.461988	-0.053013
H	-3.109082	-1.878732	-1.926796
H	-3.891731	-1.093300	-4.086094
H	-5.077765	0.056331	-3.264346

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	1.336419
O1	C12	1.429087
O2	C10	1.210597
O3	C18	1.216905
C4	C6	1.524040
C4	C7	1.509451
C4	C5	1.489205
C4	C8	1.508538
C5	C6	1.519661
C5	H23	1.086699
C5	C9	1.483910
C6	H24	1.083859
C6	C10	1.470088
C7	H25	1.089613
C7	H27	1.091692
C7	H26	1.091289
C8	H30	1.091993
C8	H29	1.091639
C8	H28	1.087671
C9	C11	1.335921
C9	H31	1.086023
C11	C14	1.497711
C11	C13	1.497724
C12	H32	1.091972
C12	C15	1.525285
C12	C16	1.508065
C13	H33	1.093185
C13	H34	1.092774
C13	H35	1.088982
C14	H37	1.092938
C14	H36	1.089699
C14	H38	1.093008
C15	H40	1.090600
C15	H39	1.091309
C15	C18	1.509994
C16	C19	1.481837
C16	C17	1.342853
C17	C18	1.464573
C17	C20	1.494735
C19	H41	1.091111
C19	H43	1.093252
C19	H42	1.088294
C20	H45	1.092484
C20	C21	1.501128
C20	H44	1.092216
C21	H46	1.086352
C21	C22	1.327031
C22	H47	1.082428
C22	H48	1.083885

Solvation input


CPCM Dielectric	-0.03954879Eh
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	-965.41529138	Eh
Nuclear Repulsion	1838.99247182	Eh
Electronic Energy	-2804.40776319	Eh
One Electron Energy	-4964.93744150	Eh
Two Electron Energy	2160.52967831	Eh
Potential Energy	-1926.41845356	Eh
Kinetic Energy	961.00316218	Eh
Virial Ratio	2.00459117
Dispersion correction	-0.023979071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03552	-16.47503	1.56049
y	-8.03120	6.71487	-1.31633
z	-0.43774	2.87446	2.43672
μ [Debye]			8.08014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41529138	Eh
Final Single Point Energy	-965.43927045
CPCM Dielectric	-0.03954879	Eh
Nuclear Repulsion	1838.99247182	Eh
Dispersion correction	-0.023979071	Eh

Report data

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