cinmethylin_CONF105_gas

Title:	cinmethylin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375286
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_CONF105_gas
O	2.132530	-0.053277	-1.113136
O	-0.300750	-0.750815	0.440146
C	2.554936	0.967683	-0.223716
C	1.993212	-1.112318	-0.179265
C	1.015511	-0.518532	0.854934
C	1.425260	0.971160	0.826109
C	3.797650	0.333408	0.434229
C	3.385879	-1.148766	0.482766
C	2.810564	2.268120	-0.970863
C	1.560910	-2.393548	-0.844042
C	1.610721	2.729758	-1.792398
C	3.271803	3.364194	-0.014719
C	-1.272743	-0.366019	1.376332
C	-2.631227	-0.691630	0.828245
C	-3.159975	0.022819	-0.254727
C	-3.364244	-1.727469	1.391348
C	-4.417083	-0.330925	-0.731031
C	-2.400290	1.146241	-0.899461
C	-4.617880	-2.069696	0.907028
C	-5.144692	-1.366058	-0.161500
H	1.174396	-0.966795	1.847568
H	0.585715	1.583609	0.490025
H	1.745189	1.352256	1.796583
H	4.017150	0.752789	1.416450
H	4.680965	0.483231	-0.190054
H	4.063207	-1.770710	-0.104242
H	3.363136	-1.562600	1.492104
H	3.630982	2.065257	-1.669423
H	0.606577	-2.282083	-1.353866
H	2.308721	-2.712962	-1.570515
H	1.454921	-3.186367	-0.102989
H	1.264771	1.952926	-2.471832
H	0.769791	3.021403	-1.159836
H	1.877244	3.602854	-2.389901
H	2.495459	3.614617	0.711245
H	3.507987	4.277355	-0.562172
H	4.166643	3.078687	0.539612
H	-1.202237	0.708383	1.604149
H	-1.120586	-0.892746	2.330497
H	-2.943315	-2.280243	2.222900
H	-4.835744	0.216657	-1.566939
H	-1.459644	0.799906	-1.327722
H	-2.984386	1.608006	-1.694259
H	-2.155315	1.931443	-0.179887
H	-5.173265	-2.880630	1.359093
H	-6.120771	-1.618509	-0.554896

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	1.418398
O1	C4	1.418835
O2	C5	1.399481
O2	C13	1.403311
C3	C9	1.521417
C3	C6	1.542178
C3	C7	1.542574
C4	C10	1.506773
C4	C8	1.542444
C4	C5	1.542092
C5	H21	1.100685
C5	C6	1.545286
C6	H23	1.090600
C6	H22	1.092191
C7	C8	1.539075
C7	H24	1.090330
C7	H25	1.091981
C8	H26	1.090947
C8	H27	1.091118
C9	C12	1.525887
C9	H28	1.096460
C9	C11	1.525665
C10	H30	1.090417
C10	H31	1.090392
C10	H29	1.087702
C11	H32	1.088476
C11	H34	1.091027
C11	H33	1.091950
C12	H35	1.091991
C12	H37	1.090658
C12	H36	1.090574
C13	H38	1.100550
C13	H39	1.100465
C13	C14	1.500633
C14	C16	1.388294
C14	C15	1.401014
C15	C17	1.390079
C15	C18	1.501626
C16	C19	1.386827
C16	H40	1.083614
C17	H41	1.083451
C17	C20	1.387545
C18	H42	1.090032
C18	H43	1.089082
C18	H44	1.092859
C19	H45	1.081864
C19	C20	1.383615
C20	H46	1.082230

Total SCF energy

	Value	Units
Total Energy	-852.10384929	Eh
Nuclear Repulsion	1654.58979155	Eh
Electronic Energy	-2506.69364085	Eh
One Electron Energy	-4442.90086503	Eh
Two Electron Energy	1936.20722418	Eh
Potential Energy	-1700.19832774	Eh
Kinetic Energy	848.09447844	Eh
Virial Ratio	2.00472750
Dispersion correction	-0.023556152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88643	-12.53435	0.35208
y	10.29388	-10.05106	0.24281
z	-1.07533	1.76269	0.68736
μ [Debye]			2.05774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10384929	Eh
Final Single Point Energy	-852.12740545
Nuclear Repulsion	1654.58979155	Eh
Dispersion correction	-0.023556152	Eh

Report data

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