Allethrin_RS_CONF168_gas

Title:	Allethrin_RS_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453634
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_CONF168_gas
O	-0.002182	0.831201	-0.048195
O	1.351514	-0.237068	-1.469210
O	-3.418331	-2.200351	0.573190
C	3.642660	1.466111	-0.244046
C	3.508913	0.296108	0.668178
C	2.269502	1.112894	0.290660
C	3.990142	1.266760	-1.698819
C	4.240599	2.727684	0.335477
C	3.703410	-1.101636	0.209064
C	1.208163	0.492016	-0.525354
C	3.130167	-2.172036	0.758498
C	-1.131418	0.246828	-0.692646
C	2.156651	-2.094366	1.894116
C	3.412916	-3.554282	0.255102
C	-1.379966	-1.207218	-0.302589
C	-2.355261	0.991604	-0.225500
C	-3.290324	0.168658	0.265912
C	-2.801128	-1.224850	0.231542
C	-2.436114	2.466779	-0.380593
C	-4.651000	0.512488	0.767391
C	-5.689582	0.701924	-0.301737
C	-5.494615	0.667166	-1.612209
H	3.818169	0.476725	1.694849
H	1.891760	1.764375	1.070370
H	3.621005	2.102584	-2.295543
H	5.075792	1.238897	-1.812711
H	3.580661	0.355227	-2.123077
H	3.878410	3.611499	-0.192503
H	3.997364	2.849362	1.391956
H	5.328418	2.711925	0.248458
H	4.384517	-1.252670	-0.621904
H	-1.021676	0.352367	-1.777262
H	1.218999	-2.590767	1.629482
H	1.921746	-1.073339	2.189337
H	2.540623	-2.617658	2.773872
H	4.132644	-3.552455	-0.562391
H	2.498103	-4.031357	-0.104842
H	3.806839	-4.192541	1.049938
H	-0.695459	-1.533878	0.483587
H	-1.262563	-1.902044	-1.133605
H	-2.232188	2.756589	-1.413824
H	-3.416800	2.854407	-0.113088
H	-1.684952	2.962279	0.236859
H	-4.611528	1.418408	1.381372
H	-4.989035	-0.281421	1.439662
H	-6.692671	0.883390	0.071747
H	-6.314789	0.814417	-2.300989
H	-4.521901	0.483297	-2.049895

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	1.425476
O1	C10	1.344493
O2	C10	1.201240
O3	C18	1.203854
C4	C7	1.508923
C4	C6	1.515334
C4	C8	1.511603
C4	C5	1.489613
C5	C9	1.484016
C5	H23	1.087343
C5	C6	1.531600
C6	H24	1.084004
C6	C10	1.475740
C7	H27	1.085616
C7	H26	1.091963
C7	H25	1.091304
C8	H30	1.091408
C8	H29	1.090925
C8	H28	1.091363
C9	H31	1.085000
C9	C11	1.332757
C11	C13	1.497796
C11	C14	1.497985
C12	H32	1.095250
C12	C15	1.525834
C12	C16	1.506887
C13	H35	1.093270
C13	H34	1.088500
C13	H33	1.093452
C14	H37	1.092723
C14	H36	1.089177
C14	H38	1.092847
C15	C18	1.518324
C15	H40	1.089566
C15	H39	1.092396
C16	C19	1.485507
C16	C17	1.339055
C17	C20	1.490349
C17	C18	1.477281
C19	H41	1.092310
C19	H42	1.087915
C19	H43	1.091335
C20	H44	1.095090
C20	C21	1.502522
C20	H45	1.093850
C21	C22	1.325352
C21	H46	1.085637
C22	H47	1.081104
C22	H48	1.082381

Total SCF energy

	Value	Units
Total Energy	-965.40214728	Eh
Nuclear Repulsion	1834.77956269	Eh
Electronic Energy	-2800.18170997	Eh
One Electron Energy	-4955.83712910	Eh
Two Electron Energy	2155.65541913	Eh
Potential Energy	-1926.43970018	Eh
Kinetic Energy	961.03755290	Eh
Virial Ratio	2.00454154
Dispersion correction	-0.024191508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87998	-12.26806	0.61192
y	4.28950	-2.83333	1.45617
z	0.78546	-0.51332	0.27214
μ [Debye]			4.07398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40214728	Eh
Final Single Point Energy	-965.42633879
Nuclear Repulsion	1834.77956269	Eh
Dispersion correction	-0.024191508	Eh

Report data

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