Allethrin_RR_CONF45_water

Title:	Allethrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453598
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_RR_CONF45_water
O	-0.302963	-0.659403	0.036556
O	0.834243	0.054754	-1.760649
O	-4.429379	-2.653750	0.370253
C	2.507906	1.462531	0.532887
C	3.269614	0.322922	-0.071497
C	1.848264	0.097375	0.405991
C	2.818536	1.908864	1.940648
C	2.086964	2.600033	-0.364729
C	4.371036	-0.367869	0.628070
C	0.775304	-0.156158	-0.570359
C	5.557926	-0.701216	0.109958
C	-1.466269	-0.998671	-0.731072
C	6.574066	-1.433130	0.934572
C	5.993547	-0.408975	-1.293453
C	-2.101576	-2.267073	-0.185108
C	-2.517625	0.071602	-0.578826
C	-3.683602	-0.435315	-0.128806
C	-3.538881	-1.886365	0.063129
C	-2.213386	1.469785	-0.963316
C	-4.958768	0.225801	0.116777
C	-5.112969	1.448299	0.629923
C	-6.432535	2.096793	0.865670
H	3.365554	0.385857	-1.150071
H	1.734449	-0.433015	1.344968
H	1.967799	2.445018	2.364935
H	3.049695	1.080310	2.608341
H	3.672121	2.589437	1.944507
H	1.970485	2.307880	-1.406015
H	1.144881	3.037365	-0.027482
H	2.842968	3.386635	-0.332265
H	4.180349	-0.640487	1.662089
H	-1.196952	-1.107762	-1.783450
H	6.853539	-2.378133	0.461356
H	7.495084	-0.852160	1.028671
H	6.209741	-1.653696	1.937708
H	6.970652	0.079731	-1.293359
H	6.115828	-1.335767	-1.859729
H	5.307051	0.229665	-1.845128
H	-1.645620	-2.575519	0.758377
H	-2.032713	-3.110529	-0.872303
H	-3.118710	2.051570	-1.128608
H	-1.608836	1.498436	-1.870428
H	-1.637894	1.974028	-0.182343
H	-5.846700	-0.355347	-0.117878
H	-4.238617	2.022703	0.920550
H	-7.261738	1.453763	0.571787
H	-6.557172	2.358381	1.918465
H	-6.511669	3.031357	0.305930

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	1.335762
O1	C12	1.434446
O2	C10	1.210268
O3	C18	1.214986
C4	C6	1.521473
C4	C5	1.498061
C4	C7	1.509137
C4	C8	1.508913
C5	C6	1.516279
C5	H23	1.084660
C5	C9	1.476386
C6	H24	1.084410
C6	C10	1.472678
C7	H27	1.091697
C7	H26	1.088922
C7	H25	1.091437
C8	H29	1.092023
C8	H30	1.091485
C8	H28	1.087749
C9	H31	1.086222
C9	C11	1.337261
C11	C14	1.498243
C11	C13	1.499409
C12	C16	1.507983
C12	H32	1.091756
C12	C15	1.520045
C13	H35	1.089800
C13	H34	1.093003
C13	H33	1.093192
C14	H37	1.092961
C14	H36	1.092505
C14	H38	1.087880
C15	H40	1.090136
C15	C18	1.507450
C15	H39	1.092336
C16	C19	1.481658
C16	C17	1.348698
C17	C18	1.470826
C17	C20	1.457201
C19	H43	1.093330
C19	H42	1.090483
C19	H41	1.088764
C20	C21	1.334765
C20	H44	1.086839
C21	C22	1.489085
C21	H45	1.085770
C22	H48	1.092237
C22	H47	1.091943
C22	H46	1.089694

Solvation input


CPCM Dielectric	-0.03499966Eh
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	-965.42537039	Eh
Nuclear Repulsion	1763.86380301	Eh
Electronic Energy	-2729.28917340	Eh
One Electron Energy	-4813.97201015	Eh
Two Electron Energy	2084.68283675	Eh
Potential Energy	-1926.42360150	Eh
Kinetic Energy	960.99823111	Eh
Virial Ratio	2.00460681
Dispersion correction	-0.021481426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49827	-18.01772	1.48055
y	14.47527	-12.69588	1.77938
z	3.82069	-3.37861	0.44208
μ [Debye]			5.99006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42537039	Eh
Final Single Point Energy	-965.44685182
CPCM Dielectric	-0.03499966	Eh
Nuclear Repulsion	1763.86380301	Eh
Dispersion correction	-0.021481426	Eh

Report data

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