Allethrin_CONF66_gas

Title:	Allethrin_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453295
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_CONF66_gas
O	0.207160	0.564351	0.029935
O	-0.821415	0.051047	1.956640
O	4.335741	2.446734	-0.718806
C	-2.495206	-1.764445	0.000905
C	-3.292200	-0.578556	0.429265
C	-1.904690	-0.367622	-0.133499
C	-1.979662	-2.721738	1.047349
C	-2.840855	-2.443435	-1.303282
C	-4.492155	-0.132190	-0.324859
C	-0.816414	0.090889	0.753387
C	-4.820994	1.131960	-0.594163
C	1.379932	1.020443	0.706210
C	-6.073632	1.465550	-1.346877
C	-3.997376	2.311004	-0.175386
C	2.010025	2.176856	-0.059771
C	2.437052	-0.058543	0.720848
C	3.603159	0.378817	0.227283
C	3.458766	1.765490	-0.252024
C	2.128909	-1.407105	1.260429
C	4.893777	-0.361986	0.083083
C	4.977466	-1.036618	-1.254547
C	5.085351	-2.345361	-1.434242
H	-3.345410	-0.442733	1.507168
H	-1.843913	0.004422	-1.149827
H	-2.722927	-3.500282	1.227030
H	-1.066396	-3.216018	0.709861
H	-1.770469	-2.240000	1.999070
H	-1.970383	-2.961708	-1.708430
H	-3.626383	-3.187153	-1.153919
H	-3.190672	-1.740877	-2.059297
H	-5.168925	-0.916563	-0.652618
H	1.122110	1.301690	1.730618
H	-6.628733	0.574045	-1.635065
H	-6.735779	2.094865	-0.747470
H	-5.847476	2.029915	-2.255053
H	-3.659356	2.878175	-1.046468
H	-4.595150	2.999119	0.426931
H	-3.122708	2.036093	0.409024
H	1.941622	3.133114	0.459181
H	1.539175	2.304508	-1.036569
H	1.664846	-1.340744	2.245255
H	3.016404	-2.032288	1.331018
H	1.417877	-1.923887	0.611654
H	5.716837	0.351578	0.180380
H	5.011163	-1.097476	0.881295
H	4.937155	-0.379353	-2.117184
H	5.139418	-2.778003	-2.423789
H	5.134110	-3.035653	-0.600615

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	1.428552
O1	C10	1.339870
O2	C10	1.203923
O3	C18	1.204601
C4	C6	1.522461
C4	C5	1.491652
C4	C8	1.510432
C4	C7	1.509053
C5	C6	1.512078
C5	H23	1.087729
C5	C9	1.485879
C6	H24	1.083989
C6	C10	1.476870
C7	H27	1.087017
C7	H26	1.091909
C7	H25	1.091265
C8	H28	1.091088
C8	H30	1.089733
C8	H29	1.092007
C9	C11	1.333692
C9	H31	1.086593
C11	C14	1.497954
C11	C13	1.498987
C12	C16	1.510605
C12	H32	1.093153
C12	C15	1.523494
C13	H34	1.092595
C13	H35	1.092903
C13	H33	1.089023
C14	H38	1.087270
C14	H37	1.092530
C14	H36	1.093034
C15	C18	1.518234
C15	H40	1.091847
C15	H39	1.090147
C16	C17	1.339663
C16	C19	1.484830
C17	C18	1.474261
C17	C20	1.495084
C19	H42	1.087880
C19	H41	1.090706
C19	H43	1.092492
C20	H45	1.091727
C20	C21	1.500462
C20	H44	1.093649
C21	C22	1.325420
C21	H46	1.085249
C22	H47	1.081344
C22	H48	1.083427

Total SCF energy

	Value	Units
Total Energy	-965.40597890	Eh
Nuclear Repulsion	1802.82195102	Eh
Electronic Energy	-2768.22792991	Eh
One Electron Energy	-4891.58359023	Eh
Two Electron Energy	2123.35566032	Eh
Potential Energy	-1926.44788005	Eh
Kinetic Energy	961.04190115	Eh
Virial Ratio	2.00454099
Dispersion correction	-0.023359959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07933	16.97757	-1.10177
y	-10.61855	9.81735	-0.80120
z	-4.18930	4.11000	-0.07929
μ [Debye]			3.46851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4059789	Eh
Final Single Point Energy	-965.42933885
Nuclear Repulsion	1802.82195102	Eh
Dispersion correction	-0.023359959	Eh

Report data

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