Allethrin_CONF48_gas

Title:	Allethrin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453283
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_CONF48_gas
O	0.183504	0.567755	-0.000512
O	-0.859914	-0.058735	1.884265
O	4.252860	2.590111	-0.645246
C	-2.458968	-1.815687	-0.202044
C	-3.290380	-0.685093	0.299364
C	-1.903553	-0.399455	-0.239930
C	-1.920664	-2.818853	0.789170
C	-2.770883	-2.422376	-1.549332
C	-4.486727	-0.186455	-0.425136
C	-0.838555	0.038098	0.684178
C	-4.967298	1.054518	-0.333992
C	1.325264	1.044069	0.713785
C	-6.196852	1.473690	-1.080763
C	-4.334387	2.120150	0.508182
C	1.932444	2.235845	-0.015033
C	2.417417	0.000995	0.729829
C	3.574448	0.480418	0.253762
C	3.394356	1.871468	-0.201220
C	2.156699	-1.363199	1.254778
C	4.883597	-0.231282	0.119509
C	4.905898	-1.102290	-1.101536
C	5.106754	-2.412716	-1.092245
H	-3.346844	-0.622771	1.383202
H	-1.851418	0.043013	-1.228094
H	-1.748021	-2.390039	1.773297
H	-2.632192	-3.638264	0.905264
H	-0.980783	-3.250622	0.438100
H	-3.549283	-3.183001	-1.459287
H	-3.111774	-1.682839	-2.273512
H	-1.885192	-2.905303	-1.965137
H	-5.015127	-0.898288	-1.052598
H	1.034877	1.294568	1.737547
H	-5.985041	2.319326	-1.739857
H	-6.602216	0.666368	-1.689476
H	-6.981041	1.803095	-0.394557
H	-4.043699	2.976423	-0.105895
H	-5.044271	2.498427	1.248136
H	-3.450516	1.776383	1.041472
H	1.833583	3.175451	0.529060
H	1.467932	2.378487	-0.992706
H	1.489566	-1.910363	0.584586
H	1.662931	-1.322836	2.226314
H	3.070644	-1.946012	1.345946
H	5.678125	0.516534	0.047718
H	5.089985	-0.831294	1.008751
H	4.737339	-0.594447	-2.046007
H	5.111941	-2.991743	-2.005439
H	5.281701	-2.957882	-0.172245

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	1.428535
O1	C10	1.339381
O2	C10	1.204177
O3	C18	1.204424
C4	C6	1.521721
C4	C5	1.490268
C4	C8	1.510148
C4	C7	1.509509
C5	C6	1.515162
C5	H23	1.087096
C5	C9	1.484852
C6	H24	1.083958
C6	C10	1.476363
C7	H25	1.087287
C7	H27	1.092269
C7	H26	1.091414
C8	H30	1.091128
C8	H29	1.089751
C8	H28	1.092046
C9	C11	1.333893
C9	H31	1.086104
C11	C14	1.498468
C11	C13	1.498391
C12	C16	1.510318
C12	H32	1.093235
C12	C15	1.523211
C13	H35	1.092858
C13	H33	1.092872
C13	H34	1.089321
C14	H36	1.093066
C14	H38	1.088027
C14	H37	1.092960
C15	C18	1.518098
C15	H40	1.091770
C15	H39	1.090261
C16	C17	1.339853
C16	C19	1.484780
C17	C18	1.474606
C17	C20	1.496132
C19	H43	1.087786
C19	H42	1.090559
C19	H41	1.092526
C20	H45	1.092411
C20	C21	1.500034
C20	H44	1.093461
C21	C22	1.325762
C21	H46	1.085515
C22	H48	1.083611
C22	H47	1.081306

Total SCF energy

	Value	Units
Total Energy	-965.40603732	Eh
Nuclear Repulsion	1799.95671003	Eh
Electronic Energy	-2765.36274735	Eh
One Electron Energy	-4885.87075462	Eh
Two Electron Energy	2120.50800727	Eh
Potential Energy	-1926.44551044	Eh
Kinetic Energy	961.03947313	Eh
Virial Ratio	2.00454358
Dispersion correction	-0.023175956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13800	17.05930	-1.07869
y	-10.93892	10.11975	-0.81917
z	-3.16664	3.10156	-0.06508
μ [Debye]			3.44679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40603732	Eh
Final Single Point Energy	-965.42921327
Nuclear Repulsion	1799.95671003	Eh
Dispersion correction	-0.023175956	Eh

Report data

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