Allethrin_CONF148_water

Title:	Allethrin_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453396
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_CONF148_water
O	0.289001	0.246471	-0.022453
O	-0.851325	0.028883	1.896174
O	4.380392	2.193875	-0.833767
C	-2.744377	-1.767087	0.173201
C	-3.315775	-0.388485	0.228968
C	-1.859358	-0.585112	-0.186742
C	-2.548595	-2.518462	1.467571
C	-3.088115	-2.683546	-0.977385
C	-4.288437	0.130088	-0.751932
C	-0.790197	-0.088361	0.692807
C	-5.083992	1.193287	-0.589908
C	1.441277	0.789925	0.630479
C	-6.041848	1.604324	-1.667764
C	-5.113160	2.065537	0.627296
C	2.051425	1.897005	-0.216689
C	2.520693	-0.258814	0.745625
C	3.683910	0.170696	0.229420
C	3.503961	1.509773	-0.341644
C	2.233996	-1.553666	1.406619
C	5.003248	-0.527675	0.153842
C	5.226650	-1.077530	-1.225097
C	6.139288	-0.630070	-2.078148
H	-3.420328	-0.001877	1.236913
H	-1.652493	-0.481820	-1.245631
H	-2.448402	-1.869575	2.333857
H	-3.413535	-3.160725	1.643018
H	-1.668350	-3.162500	1.419646
H	-2.342800	-3.476563	-1.059726
H	-4.057439	-3.157836	-0.813290
H	-3.123858	-2.172045	-1.938231
H	-4.356291	-0.405158	-1.693882
H	1.171256	1.152410	1.624305
H	-6.013095	0.931246	-2.524274
H	-7.067835	1.629695	-1.291781
H	-5.820415	2.613902	-2.023529
H	-4.375813	1.799348	1.380957
H	-4.939345	3.107552	0.349733
H	-6.097959	2.035760	1.099176
H	1.943894	2.887583	0.225140
H	1.602700	1.932100	-1.212192
H	3.117474	-2.183427	1.485048
H	1.474985	-2.111469	0.853165
H	1.835328	-1.391394	2.409953
H	5.802814	0.171207	0.410311
H	5.040621	-1.337939	0.884862
H	4.562611	-1.882881	-1.524511
H	6.244549	-1.057846	-3.066861
H	6.814856	0.177558	-1.821294

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	1.337302
O1	C12	1.431573
O2	C10	1.210609
O3	C18	1.215858
C4	C5	1.493368
C4	C6	1.519830
C4	C7	1.509400
C4	C8	1.510596
C5	H23	1.084597
C5	C9	1.475518
C5	C6	1.527294
C6	H24	1.083840
C6	C10	1.470875
C7	H25	1.086989
C7	H27	1.091748
C7	H26	1.091515
C8	H28	1.091398
C8	H30	1.089099
C8	H29	1.091543
C9	C11	1.337741
C9	H31	1.085524
C11	C14	1.497750
C11	C13	1.499404
C12	H32	1.091786
C12	C15	1.521710
C12	C16	1.509388
C13	H33	1.089711
C13	H34	1.093003
C13	H35	1.093092
C14	H37	1.092267
C14	H38	1.092422
C14	H36	1.087448
C15	C18	1.508451
C15	H40	1.092526
C15	H39	1.089964
C16	C19	1.481806
C16	C17	1.343138
C17	C18	1.466841
C17	C20	1.494686
C19	H41	1.087788
C19	H43	1.091763
C19	H42	1.092499
C20	C21	1.501240
C20	H45	1.091932
C20	H44	1.092483
C21	C22	1.326961
C21	H46	1.085904
C22	H47	1.082417
C22	H48	1.083803

Solvation input


CPCM Dielectric	-0.03674627Eh
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	-965.41845073	Eh
Nuclear Repulsion	1774.56904698	Eh
Electronic Energy	-2739.98749772	Eh
One Electron Energy	-4835.40735746	Eh
Two Electron Energy	2095.41985975	Eh
Potential Energy	-1926.41017371	Eh
Kinetic Energy	960.99172297	Eh
Virial Ratio	2.00460642
Dispersion correction	-0.021893640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05184	18.37620	-1.67565
y	-8.58338	7.11318	-1.47019
z	-2.14852	2.29332	0.14480
μ [Debye]			5.67808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41845073	Eh
Final Single Point Energy	-965.44034437
CPCM Dielectric	-0.03674627	Eh
Nuclear Repulsion	1774.56904698	Eh
Dispersion correction	-0.021893640	Eh

Report data

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