Allethrin_RS_CONF145_gas

Title:	Allethrin_RS_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453628
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_CONF145_gas
O	-0.114136	0.783016	0.386395
O	1.244713	1.220245	-1.332471
O	-3.449588	-1.678691	-1.558249
C	3.554039	1.227228	0.737994
C	3.345685	-0.209098	0.401490
C	2.152968	0.660869	0.817971
C	3.940190	2.226549	-0.325022
C	4.188966	1.524577	2.077821
C	3.479504	-0.742258	-0.975740
C	1.096362	0.936033	-0.174390
C	2.927105	-1.875632	-1.409187
C	-1.243918	0.926259	-0.471853
C	2.041091	-2.737998	-0.563117
C	3.145891	-2.365037	-2.807892
C	-1.473597	-0.273475	-1.386077
C	-2.465898	0.988249	0.408187
C	-3.378087	0.067867	0.070723
C	-2.864525	-0.766200	-1.032707
C	-2.559039	2.005873	1.484751
C	-4.714555	-0.182572	0.695017
C	-4.586631	-0.994046	1.949688
C	-4.988622	-0.598654	3.149389
H	3.633109	-0.908587	1.182072
H	1.775716	0.482284	1.818282
H	3.620695	3.229047	-0.035453
H	5.027077	2.246911	-0.427490
H	3.510464	2.016184	-1.299221
H	3.901758	2.514226	2.437134
H	3.899445	0.798731	2.839032
H	5.277246	1.501465	1.998579
H	4.089654	-0.172038	-1.667758
H	-1.145052	1.852918	-1.046865
H	1.073640	-2.888242	-1.050234
H	1.852147	-2.320617	0.424258
H	2.473273	-3.733322	-0.431059
H	3.596418	-3.360673	-2.812423
H	3.793881	-1.699721	-3.376518
H	2.197822	-2.448547	-3.344680
H	-0.746608	-1.068200	-1.206098
H	-1.408031	-0.021255	-2.444301
H	-1.821059	1.806343	2.263646
H	-2.345024	3.003588	1.095500
H	-3.540206	2.020270	1.953789
H	-5.336270	-0.722144	-0.024420
H	-5.222380	0.759843	0.911693
H	-4.122171	-1.968166	1.836126
H	-4.867980	-1.224645	4.022611
H	-5.457381	0.365571	3.305981

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	1.342833
O1	C12	1.426014
O2	C10	1.201639
O3	C18	1.204630
C4	C6	1.513327
C4	C7	1.509224
C4	C8	1.512179
C4	C5	1.489859
C5	C9	1.482879
C5	H23	1.086833
C5	C6	1.533908
C6	H24	1.083897
C6	C10	1.475436
C7	H25	1.091297
C7	H26	1.091896
C7	H27	1.085349
C8	H28	1.091329
C8	H30	1.091406
C8	H29	1.090925
C9	H31	1.084584
C9	C11	1.333251
C11	C14	1.497919
C11	C13	1.498176
C12	H32	1.095039
C12	C16	1.507166
C12	C15	1.525752
C13	H35	1.093110
C13	H34	1.088493
C13	H33	1.093534
C14	H37	1.088977
C14	H36	1.092834
C14	H38	1.092680
C15	H40	1.089840
C15	C18	1.517343
C15	H39	1.092013
C16	C17	1.339057
C16	C19	1.484326
C17	C20	1.496198
C17	C18	1.475456
C19	H42	1.092133
C19	H41	1.091377
C19	H43	1.087609
C20	H44	1.093278
C20	C21	1.499685
C20	H45	1.092237
C21	H46	1.085140
C21	C22	1.325600
C22	H47	1.081173
C22	H48	1.083506

Total SCF energy

	Value	Units
Total Energy	-965.40277432	Eh
Nuclear Repulsion	1832.37580949	Eh
Electronic Energy	-2797.77858380	Eh
One Electron Energy	-4950.99089608	Eh
Two Electron Energy	2153.21231228	Eh
Potential Energy	-1926.45277450	Eh
Kinetic Energy	961.05000019	Eh
Virial Ratio	2.00452919
Dispersion correction	-0.023687061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15968	-12.53497	0.62471
y	-0.18623	0.96633	0.78010
z	6.56187	-5.40818	1.15369
μ [Debye]			3.87974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40277432	Eh
Final Single Point Energy	-965.42646138
Nuclear Repulsion	1832.37580949	Eh
Dispersion correction	-0.023687061	Eh

Report data

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