cinmethylin_CONF35_gas

Title:	cinmethylin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375261
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF35_gas
O	1.778864	-0.035913	-0.940968
O	-0.253150	-0.591293	1.349529
C	2.516677	0.897079	-0.162769
C	1.762041	-1.119825	-0.019655
C	1.142620	-0.483256	1.247933
C	1.711688	0.949517	1.153663
C	3.812253	0.112634	0.121759
C	3.267308	-1.320514	0.260968
C	2.697275	2.207704	-0.913699
C	1.050217	-2.327696	-0.571138
C	1.378539	2.812793	-1.385514
C	3.483064	3.209101	-0.071976
C	-1.056043	0.134194	0.457348
C	-2.399050	-0.526907	0.302816
C	-3.328739	0.037912	-0.580550
C	-2.733567	-1.675940	1.007035
C	-4.566917	-0.572306	-0.735707
C	-2.996036	1.281622	-1.353270
C	-3.976537	-2.271135	0.842835
C	-4.897043	-1.720763	-0.031448
H	1.505589	-0.997615	2.140641
H	0.916115	1.694605	1.109368
H	2.329837	1.204745	2.014701
H	4.333439	0.464496	1.012232
H	4.504538	0.197691	-0.718463
H	3.700809	-1.986683	-0.486064
H	3.457476	-1.765925	1.238654
H	3.292306	1.976703	-1.805053
H	0.009177	-2.126052	-0.818955
H	1.549884	-2.689319	-1.469948
H	1.061246	-3.132363	0.164229
H	1.566338	3.714074	-1.970835
H	0.817386	2.122135	-2.013014
H	0.739948	3.104221	-0.549135
H	3.665010	4.124600	-0.635966
H	4.454333	2.818902	0.234341
H	2.936342	3.489129	0.830703
H	-0.590704	0.231936	-0.528896
H	-1.208334	1.161865	0.822998
H	-2.017910	-2.111082	1.689510
H	-5.285097	-0.139558	-1.422096
H	-3.823197	1.580003	-1.995393
H	-2.775486	2.124224	-0.693624
H	-2.120113	1.143709	-1.991572
H	-4.221706	-3.166022	1.399957
H	-5.867500	-2.179760	-0.167604

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	C3	1.421420
O1	C4	1.422662
O2	C13	1.402482
O2	C5	1.403627
C3	C9	1.521266
C3	C6	1.543940
C3	C7	1.541047
C4	C8	1.544297
C4	C5	1.547799
C4	C10	1.506579
C5	H21	1.092355
C5	C6	1.544527
C6	H23	1.090246
C6	H22	1.090896
C7	C8	1.539564
C7	H24	1.090130
C7	H25	1.092001
C8	H27	1.091066
C8	H26	1.090762
C9	C12	1.526027
C9	H28	1.096328
C9	C11	1.525715
C10	H31	1.090126
C10	H29	1.088962
C10	H30	1.090091
C11	H32	1.090952
C11	H33	1.088879
C11	H34	1.091906
C12	H37	1.091856
C12	H36	1.090619
C12	H35	1.090563
C13	H38	1.094884
C13	H39	1.101363
C13	C14	1.504860
C14	C16	1.388561
C14	C15	1.401313
C15	C18	1.501533
C15	C17	1.389073
C16	H40	1.080410
C16	C19	1.387874
C17	H41	1.083597
C17	C20	1.387053
C18	H43	1.092590
C18	H42	1.088829
C18	H44	1.092561
C19	H45	1.082273
C19	C20	1.383695
C20	H46	1.082129

Total SCF energy

	Value	Units
Total Energy	-852.10049851	Eh
Nuclear Repulsion	1670.00713550	Eh
Electronic Energy	-2522.10763401	Eh
One Electron Energy	-4473.62832367	Eh
Two Electron Energy	1951.52068966	Eh
Potential Energy	-1700.18176085	Eh
Kinetic Energy	848.08126234	Eh
Virial Ratio	2.00473921
Dispersion correction	-0.024541905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16881	-11.41816	0.75065
y	10.49871	-10.13326	0.36545
z	-4.02540	4.06777	0.04237
μ [Debye]			2.12483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10049851	Eh
Final Single Point Energy	-852.12504041
Nuclear Repulsion	1670.0071355	Eh
Dispersion correction	-0.024541905	Eh

Report data

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