Allethrin_RS_CONF53_gas

Title:	Allethrin_RS_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453673
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_CONF53_gas
O	-0.133740	0.368162	0.366754
O	1.104411	-1.377548	-0.304145
O	-4.480174	0.557464	1.838241
C	3.186286	0.762496	-1.169878
C	3.504354	0.466891	0.254612
C	2.070081	0.812940	-0.144713
C	3.241693	-0.330022	-2.208476
C	3.611912	2.108501	-1.710258
C	3.896474	-0.885543	0.721730
C	1.005343	-0.205745	-0.056760
C	3.653024	-1.375530	1.936671
C	-1.289612	-0.445357	0.562731
C	2.883411	-0.634119	2.986099
C	4.120623	-2.741716	2.335161
C	-2.098724	0.076779	1.743952
C	-2.222308	-0.344980	-0.621047
C	-3.459060	0.017504	-0.254707
C	-3.503187	0.262316	1.198261
C	-1.741823	-0.657397	-1.990495
C	-4.662689	0.213389	-1.121479
C	-4.656597	1.572357	-1.757494
C	-4.648125	1.795507	-3.064618
H	3.982774	1.280648	0.794930
H	1.739120	1.807797	0.130283
H	2.566132	-0.103589	-3.036011
H	4.251942	-0.389737	-2.619447
H	2.974201	-1.309549	-1.823067
H	3.575709	2.887014	-0.946956
H	4.635786	2.063790	-2.085985
H	2.968630	2.422303	-2.534185
H	4.446408	-1.502856	0.018780
H	-0.982703	-1.484870	0.705916
H	1.986602	-1.192563	3.267395
H	2.569681	0.358146	2.667564
H	3.475544	-0.521895	3.897865
H	4.760295	-2.698366	3.220294
H	4.680666	-3.231003	1.539244
H	3.273709	-3.383002	2.591344
H	-1.715276	1.038917	2.089455
H	-2.101210	-0.595888	2.601991
H	-1.204915	-1.606575	-2.009922
H	-2.556646	-0.696687	-2.710285
H	-1.041685	0.107774	-2.333509
H	-5.556975	0.106138	-0.501165
H	-4.714121	-0.559171	-1.892255
H	-4.650914	2.414139	-1.071323
H	-4.640892	2.798572	-3.468660
H	-4.656435	0.983974	-3.783045

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	1.426976
O1	C10	1.343966
O2	C10	1.201722
O3	C18	1.204654
C4	C5	1.489202
C4	C6	1.516384
C4	C7	1.508427
C4	C8	1.511588
C5	H23	1.087672
C5	C6	1.528512
C5	C9	1.483589
C6	H24	1.083927
C6	C10	1.476185
C7	H26	1.092276
C7	H25	1.092002
C7	H27	1.086078
C8	H29	1.091553
C8	H30	1.091393
C8	H28	1.090882
C9	H31	1.085192
C9	C11	1.332455
C11	C14	1.497968
C11	C13	1.497763
C12	H32	1.093290
C12	C15	1.523998
C12	C16	1.510406
C13	H33	1.093277
C13	H35	1.092947
C13	H34	1.088339
C14	H38	1.092767
C14	H36	1.092941
C14	H37	1.089281
C15	H40	1.090283
C15	C18	1.518130
C15	H39	1.091840
C16	C17	1.339834
C16	C19	1.484540
C17	C20	1.496124
C17	C18	1.474109
C19	H41	1.090682
C19	H42	1.087924
C19	H43	1.092400
C20	H44	1.093636
C20	C21	1.500449
C20	H45	1.092515
C21	C22	1.326062
C21	H46	1.086029
C22	H47	1.081407
C22	H48	1.083878

Total SCF energy

	Value	Units
Total Energy	-965.40214915	Eh
Nuclear Repulsion	1824.58092558	Eh
Electronic Energy	-2789.98307473	Eh
One Electron Energy	-4935.33782838	Eh
Two Electron Energy	2145.35475365	Eh
Potential Energy	-1926.44074863	Eh
Kinetic Energy	961.03859948	Eh
Virial Ratio	2.00454045
Dispersion correction	-0.023655048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.15636	-15.98883	1.16753
y	-0.73924	0.84930	0.11005
z	-6.38429	5.77478	-0.60951
μ [Debye]			3.35935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40214915	Eh
Final Single Point Energy	-965.4258042
Nuclear Repulsion	1824.58092558	Eh
Dispersion correction	-0.023655048	Eh

Report data

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