Allethrin_RS_CONF216_water

Title:	Allethrin_RS_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453826
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF216_water
O	0.004597	1.016975	0.846980
O	1.052433	2.495914	-0.453375
O	-2.879126	-0.957736	-1.780335
C	3.692557	1.087350	0.366442
C	2.921809	-0.158982	0.048555
C	2.301509	0.945393	0.912360
C	4.052601	2.080484	-0.712752
C	4.784790	0.942864	1.401691
C	2.364695	-0.435444	-1.299519
C	1.099210	1.598626	0.354584
C	1.401688	-1.329058	-1.549732
C	-1.275646	1.430215	0.342291
C	0.749271	-2.161136	-0.488215
C	0.908667	-1.572963	-2.942901
C	-1.533372	0.937869	-1.076645
C	-2.277554	0.694415	1.197507
C	-2.945642	-0.233410	0.494996
C	-2.506156	-0.201164	-0.904643
C	-2.385288	1.001779	2.642581
C	-3.908234	-1.267563	0.981358
C	-3.144229	-2.520285	1.303937
C	-3.158632	-3.626335	0.570232
H	3.199658	-1.038657	0.621077
H	2.210569	0.703894	1.966443
H	4.166468	3.079720	-0.289450
H	5.013133	1.801516	-1.149781
H	3.333453	2.146431	-1.524143
H	4.983207	1.896260	1.895062
H	4.520690	0.218174	2.173066
H	5.713875	0.609727	0.935642
H	2.779307	0.117974	-2.136695
H	-1.377359	2.512980	0.444840
H	0.988016	-1.838335	0.523390
H	1.052611	-3.207405	-0.584173
H	-0.337873	-2.150671	-0.596896
H	1.408718	-0.937696	-3.673717
H	-0.167023	-1.391109	-3.012915
H	1.063485	-2.614307	-3.237336
H	-0.637567	0.615823	-1.608822
H	-2.001131	1.717292	-1.682207
H	-1.478051	0.699655	3.170532
H	-2.492741	2.077311	2.795779
H	-3.228032	0.497916	3.111595
H	-4.660881	-1.468801	0.216561
H	-4.433083	-0.910047	1.869365
H	-2.510326	-2.468268	2.184336
H	-2.560714	-4.487630	0.839096
H	-3.767454	-3.713970	-0.322108

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	1.436837
O1	C10	1.333773
O2	C10	1.208351
O3	C18	1.215872
C4	C8	1.511817
C4	C6	1.501064
C4	C7	1.510168
C4	C5	1.499483
C5	C9	1.484625
C5	H23	1.085730
C5	C6	1.533159
C6	C10	1.477616
C6	H24	1.085211
C7	H25	1.091157
C7	H26	1.091531
C7	H27	1.086222
C8	H30	1.091504
C8	H28	1.091672
C8	H29	1.090845
C9	C11	1.337361
C9	H31	1.085835
C11	C13	1.498272
C11	C14	1.497825
C12	H32	1.092356
C12	C15	1.523879
C12	C16	1.508846
C13	H33	1.088368
C13	H34	1.093573
C13	H35	1.092613
C14	H38	1.093187
C14	H36	1.089820
C14	H37	1.093198
C15	C18	1.507743
C15	H40	1.092247
C15	H39	1.090593
C16	C19	1.481323
C16	C17	1.341910
C17	C18	1.467371
C17	C20	1.494190
C19	H41	1.092287
C19	H42	1.091689
C19	H43	1.088150
C20	C21	1.502356
C20	H45	1.091715
C20	H44	1.091737
C21	C22	1.327357
C21	H46	1.086113
C22	H47	1.082415
C22	H48	1.083796

Solvation input


CPCM Dielectric	-0.03627392Eh
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	-965.41237184	Eh
Nuclear Repulsion	1911.95524884	Eh
Electronic Energy	-2877.36762067	Eh
One Electron Energy	-5110.81350113	Eh
Two Electron Energy	2233.44588046	Eh
Potential Energy	-1926.41586553	Eh
Kinetic Energy	961.00349370	Eh
Virial Ratio	2.00458779
Dispersion correction	-0.027678366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.45657	-10.12691	0.32966
y	-7.01330	7.25543	0.24213
z	2.68744	-0.30098	2.38646
μ [Debye]			6.15436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41237184	Eh
Final Single Point Energy	-965.4400502
CPCM Dielectric	-0.03627392	Eh
Nuclear Repulsion	1911.95524884	Eh
Dispersion correction	-0.027678366	Eh

Report data

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