Allethrin_RS_CONF197_gas

Title:	Allethrin_RS_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453647
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_gas
O	0.080027	0.935370	0.687102
O	1.066025	2.220672	-0.850259
O	-2.319032	-1.910218	-1.686789
C	3.767101	1.410961	0.417659
C	3.205502	0.025807	0.293609
C	2.364059	1.160131	0.884230
C	4.077560	2.232500	-0.811199
C	4.774573	1.624732	1.525546
C	2.845331	-0.578759	-1.013116
C	1.143797	1.534881	0.131530
C	2.046381	-1.638329	-1.165872
C	-1.159406	1.035070	-0.017100
C	1.369561	-2.334474	-0.023308
C	1.780724	-2.227916	-2.518193
C	-1.184415	0.203652	-1.295818
C	-2.196482	0.403075	0.877591
C	-2.720186	-0.704768	0.338374
C	-2.110085	-0.953694	-0.982977
C	-2.512369	1.011334	2.194195
C	-3.771095	-1.605445	0.907846
C	-5.142896	-1.027396	0.723376
C	-5.988014	-0.753682	1.707574
H	3.551218	-0.684939	1.038727
H	2.207482	1.100407	1.956610
H	4.042851	3.296529	-0.574057
H	5.089029	2.002047	-1.152003
H	3.395018	2.068548	-1.638677
H	4.794989	2.670071	1.838182
H	4.550837	1.020310	2.406224
H	5.778190	1.357274	1.190559
H	3.289919	-0.141814	-1.901100
H	-1.386729	2.088895	-0.204731
H	1.393954	-1.761898	0.901082
H	1.835381	-3.305240	0.165341
H	0.324044	-2.538874	-0.261293
H	2.281678	-1.675936	-3.312513
H	0.709515	-2.246477	-2.736137
H	2.121198	-3.265462	-2.564559
H	-0.199312	-0.147948	-1.603338
H	-1.586690	0.773306	-2.135769
H	-2.834842	2.047419	2.067834
H	-3.302846	0.478740	2.717457
H	-1.626088	1.033488	2.830751
H	-3.585173	-1.796910	1.967075
H	-3.710734	-2.569215	0.394816
H	-5.435322	-0.824082	-0.302013
H	-6.966508	-0.336258	1.514479
H	-5.739358	-0.944914	2.744891

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	1.428998
O1	C10	1.341522
O2	C10	1.200111
O3	C18	1.205798
C4	C8	1.512650
C4	C6	1.499710
C4	C7	1.510431
C4	C5	1.499811
C5	C9	1.484168
C5	H23	1.086223
C5	C6	1.530866
C6	H24	1.085395
C6	C10	1.481902
C7	H25	1.090687
C7	H26	1.091937
C7	H27	1.085110
C8	H29	1.091319
C8	H28	1.091280
C8	H30	1.091328
C9	H31	1.084940
C9	C11	1.335793
C11	C14	1.498986
C11	C13	1.499385
C12	C15	1.525451
C12	H32	1.094271
C12	C16	1.508448
C13	H34	1.093144
C13	H33	1.087628
C13	H35	1.091569
C14	H38	1.092966
C14	H36	1.089303
C14	H37	1.093313
C15	H39	1.090238
C15	H40	1.091718
C15	C18	1.514656
C16	C19	1.484321
C16	C17	1.338782
C17	C18	1.476535
C17	C20	1.496639
C19	H43	1.091416
C19	H41	1.092441
C19	H42	1.087342
C20	H45	1.093479
C20	C21	1.500003
C20	H44	1.092333
C21	C22	1.325817
C21	H46	1.085482
C22	H47	1.081193
C22	H48	1.083709

Total SCF energy

	Value	Units
Total Energy	-965.40089650	Eh
Nuclear Repulsion	1879.04571960	Eh
Electronic Energy	-2844.44661611	Eh
One Electron Energy	-5044.32746682	Eh
Two Electron Energy	2199.88085071	Eh
Potential Energy	-1926.44567655	Eh
Kinetic Energy	961.04478005	Eh
Virial Ratio	2.00453269
Dispersion correction	-0.026417264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63022	-8.42656	0.20366
y	-2.41766	2.78865	0.37099
z	4.83595	-3.53546	1.30049
μ [Debye]			3.47622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4008965	Eh
Final Single Point Energy	-965.42731377
Nuclear Repulsion	1879.0457196	Eh
Dispersion correction	-0.026417264	Eh

Report data

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