Allethrin_RS_CONF197_water

Title:	Allethrin_RS_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453818
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_CONF197_water
O	0.082326	0.893280	0.640648
O	1.073339	2.191643	-0.878143
O	-2.367466	-1.923005	-1.702595
C	3.768943	1.405847	0.436352
C	3.218130	0.019250	0.299226
C	2.357058	1.146738	0.878871
C	4.105830	2.230603	-0.783059
C	4.746470	1.625087	1.568877
C	2.873679	-0.577722	-1.016331
C	1.146819	1.499673	0.109620
C	2.060500	-1.626174	-1.181228
C	-1.172241	1.014762	-0.045603
C	1.362649	-2.318449	-0.051081
C	1.789726	-2.198165	-2.538876
C	-1.226053	0.185432	-1.323479
C	-2.194076	0.385617	0.867506
C	-2.715085	-0.734006	0.342572
C	-2.136369	-0.968802	-0.985197
C	-2.517177	1.011798	2.170194
C	-3.755777	-1.626347	0.942366
C	-5.127911	-1.051632	0.747790
C	-5.940096	-0.695756	1.735295
H	3.544852	-0.691396	1.052334
H	2.183796	1.082070	1.948049
H	4.028153	3.295573	-0.558811
H	5.139517	2.034127	-1.073871
H	3.481552	2.029937	-1.648717
H	4.751931	2.670228	1.883641
H	4.502890	1.016492	2.440835
H	5.759995	1.366601	1.256806
H	3.333580	-0.143164	-1.898569
H	-1.395190	2.070802	-0.215751
H	1.459068	-1.801111	0.900833
H	1.754338	-3.330486	0.078458
H	0.298270	-2.430984	-0.267088
H	2.300145	-1.646718	-3.328153
H	0.717984	-2.193202	-2.756246
H	2.109383	-3.242068	-2.594677
H	-0.252779	-0.167584	-1.666858
H	-1.666486	0.755655	-2.144159
H	-2.985871	1.985308	2.006014
H	-3.194547	0.405829	2.767725
H	-1.613239	1.196622	2.753049
H	-3.561747	-1.778182	2.005766
H	-3.697975	-2.608176	0.464971
H	-5.444702	-0.915202	-0.282006
H	-6.918547	-0.276679	1.539144
H	-5.659227	-0.813055	2.775682

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	1.435143
O1	C10	1.335234
O2	C10	1.208262
O3	C18	1.215964
C4	C8	1.512031
C4	C6	1.502125
C4	C7	1.510192
C4	C5	1.498282
C5	C9	1.485164
C5	H23	1.085788
C5	C6	1.532535
C6	H24	1.085054
C6	C10	1.476817
C7	H25	1.091092
C7	H26	1.091642
C7	H27	1.085980
C8	H29	1.090885
C8	H28	1.091525
C8	H30	1.091529
C9	H31	1.085677
C9	C11	1.337050
C11	C14	1.497899
C11	C13	1.497823
C12	C15	1.524353
C12	H32	1.092647
C12	C16	1.507892
C13	H34	1.092895
C13	H33	1.087693
C13	H35	1.091891
C14	H38	1.093173
C14	H36	1.089761
C14	H37	1.093575
C15	H39	1.090776
C15	H40	1.092086
C15	C18	1.508432
C16	C19	1.481045
C16	C17	1.341850
C17	C18	1.467315
C17	C20	1.496351
C19	H43	1.091322
C19	H41	1.092864
C19	H42	1.087691
C20	H45	1.093268
C20	C21	1.500303
C20	H44	1.091568
C21	C22	1.327199
C21	H46	1.086025
C22	H47	1.082343
C22	H48	1.083998

Solvation input


CPCM Dielectric	-0.03479151Eh
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	-965.41293877	Eh
Nuclear Repulsion	1879.38307137	Eh
Electronic Energy	-2844.79601014	Eh
One Electron Energy	-5045.30197745	Eh
Two Electron Energy	2200.50596731	Eh
Potential Energy	-1926.41584916	Eh
Kinetic Energy	961.00291040	Eh
Virial Ratio	2.00458899
Dispersion correction	-0.026473480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61191	-8.34669	0.26522
y	-2.07393	2.72112	0.64719
z	5.02887	-2.85173	2.17714
μ [Debye]			5.81242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41293877	Eh
Final Single Point Energy	-965.43941225
CPCM Dielectric	-0.03479151	Eh
Nuclear Repulsion	1879.38307137	Eh
Dispersion correction	-0.026473480	Eh

Report data

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