Bioallethrin_CONF252_water

Title:	Bioallethrin_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454055
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_CONF252_water
O	-0.321657	0.135222	1.509098
O	0.126368	0.188448	-0.684184
O	-3.998070	2.125135	-0.742262
C	2.663116	-1.385181	0.454078
C	3.047306	-0.028210	-0.059073
C	1.889654	-0.155262	0.905588
C	3.504239	-2.052866	1.513742
C	2.048830	-2.363344	-0.515663
C	4.277542	0.663160	0.378302
C	0.504358	0.079575	0.459362
C	5.211378	1.201331	-0.413175
C	-1.726164	0.300259	1.309471
C	5.171844	1.197653	-1.910691
C	6.415102	1.877033	0.172396
C	-2.173176	1.662171	0.790476
C	-2.354772	-0.705853	0.377188
C	-3.246922	-0.122834	-0.440680
C	-3.249382	1.324557	-0.213744
C	-2.046938	-2.149014	0.514586
C	-4.189861	-0.761676	-1.409279
C	-5.537860	-0.962706	-0.779002
C	-6.646601	-0.333913	-1.148795
H	2.748842	0.147247	-1.087367
H	2.080485	0.139122	1.931922
H	2.917623	-2.804497	2.045073
H	4.358113	-2.561057	1.061353
H	3.887735	-1.352484	2.254217
H	1.350618	-3.033785	-0.010228
H	1.521576	-1.880309	-1.335735
H	2.834489	-2.980442	-0.955657
H	4.429412	0.730706	1.451844
H	-2.131662	0.129934	2.309283
H	6.097572	0.778559	-2.313012
H	5.105118	2.218189	-2.297764
H	4.344523	0.628874	-2.330414
H	7.335583	1.386049	-0.154274
H	6.400990	1.875796	1.262102
H	6.485022	2.914942	-0.163633
H	-1.371145	2.211247	0.293266
H	-2.564265	2.307012	1.577572
H	-0.994179	-2.357309	0.310313
H	-2.234096	-2.476645	1.539747
H	-2.643740	-2.764613	-0.154649
H	-3.791448	-1.724592	-1.736374
H	-4.283834	-0.136803	-2.300109
H	-5.568503	-1.666990	0.047450
H	-7.590003	-0.511620	-0.648455
H	-6.653331	0.382606	-1.962058

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	1.336915
O1	C12	1.428190
O2	C10	1.209309
O3	C18	1.216877
C4	C6	1.521448
C4	C5	1.500765
C4	C8	1.508160
C4	C7	1.508701
C5	H23	1.085014
C5	C6	1.512240
C5	C9	1.477420
C6	H24	1.084638
C6	C10	1.474215
C7	H27	1.088994
C7	H26	1.091794
C7	H25	1.091504
C8	H28	1.091996
C8	H29	1.088043
C8	H30	1.091634
C9	H31	1.086333
C9	C11	1.337204
C11	C13	1.498042
C11	C14	1.499473
C12	H32	1.092274
C12	C15	1.524461
C12	C16	1.508828
C13	H33	1.092920
C13	H34	1.093513
C13	H35	1.088181
C14	H38	1.093188
C14	H37	1.089798
C14	H36	1.093190
C15	H40	1.090087
C15	C18	1.510186
C15	H39	1.091767
C16	C17	1.343410
C16	C19	1.482010
C17	C18	1.465076
C17	C20	1.495138
C19	H43	1.087663
C19	H42	1.092394
C19	H41	1.092436
C20	H45	1.092188
C20	H44	1.092214
C20	C21	1.501587
C21	C22	1.327190
C21	H46	1.086268
C22	H47	1.082556
C22	H48	1.083901

Solvation input


CPCM Dielectric	-0.04070033Eh
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	-965.41630577	Eh
Nuclear Repulsion	1800.14547691	Eh
Electronic Energy	-2765.56178268	Eh
One Electron Energy	-4886.95045239	Eh
Two Electron Energy	2121.38866971	Eh
Potential Energy	-1926.40121994	Eh
Kinetic Energy	960.98491417	Eh
Virial Ratio	2.00461130
Dispersion correction	-0.023096938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81156	-18.92478	1.88678
y	-9.40511	7.36875	-2.03636
z	-1.26109	3.03015	1.76906
μ [Debye]			8.36722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41630577	Eh
Final Single Point Energy	-965.43940271
CPCM Dielectric	-0.04070033	Eh
Nuclear Repulsion	1800.14547691	Eh
Dispersion correction	-0.023096938	Eh

Report data

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