cinmethylin_CONF207_gas

Title:	cinmethylin_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375266
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_CONF207_gas
O	1.678243	1.173702	-0.644716
O	-0.350566	-0.529160	0.698120
C	2.623262	1.012784	0.401460
C	1.453544	-0.191430	-0.951077
C	1.005225	-0.761344	0.418960
C	1.867485	0.084202	1.372262
C	3.724866	0.174782	-0.276334
C	2.882388	-0.715781	-1.208996
C	3.028970	2.358766	0.982358
C	0.499082	-0.333907	-2.109028
C	4.075640	2.179307	2.078401
C	3.516061	3.342358	-0.077136
C	-1.235322	-1.557231	0.360135
C	-2.610873	-1.008036	0.091201
C	-3.651851	-1.893261	-0.216463
C	-2.859166	0.358091	0.129757
C	-4.916654	-1.379591	-0.475244
C	-3.410402	-3.374044	-0.274606
C	-4.128725	0.854058	-0.131166
C	-5.161952	-0.015120	-0.433858
H	1.232943	-1.833248	0.495901
H	1.215604	0.658356	2.034079
H	2.527861	-0.518715	1.996097
H	4.320316	-0.392584	0.439519
H	4.411762	0.803468	-0.844395
H	3.156426	-0.570476	-2.254995
H	2.982583	-1.781948	-0.997027
H	2.129195	2.784854	1.441623
H	0.381561	-1.381773	-2.388092
H	-0.485002	0.074229	-1.880612
H	0.887940	0.194563	-2.980264
H	3.735292	1.509306	2.869119
H	5.007906	1.776569	1.677226
H	4.311704	3.136625	2.544454
H	2.774911	3.494154	-0.859633
H	4.440571	3.005590	-0.549676
H	3.724553	4.311876	0.377774
H	-1.283081	-2.299103	1.173681
H	-0.896162	-2.109495	-0.528363
H	-2.053874	1.040134	0.362436
H	-5.723748	-2.061433	-0.715883
H	-3.063636	-3.769189	0.683084
H	-4.320103	-3.912064	-0.536849
H	-2.653735	-3.635081	-1.018516
H	-4.304611	1.921298	-0.097565
H	-6.155070	0.362721	-0.638981

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	C4	1.417015
O1	C3	1.418957
O2	C5	1.403570
O2	C13	1.397840
C3	C7	1.541163
C3	C6	1.541402
C3	C9	1.521088
C4	C8	1.543717
C4	C10	1.507365
C4	C5	1.550095
C5	C6	1.538579
C5	H21	1.098523
C6	H22	1.092064
C6	H23	1.090310
C7	H24	1.090372
C7	H25	1.090764
C7	C8	1.540367
C8	H27	1.091642
C8	H26	1.091020
C9	H28	1.096390
C9	C12	1.525529
C9	C11	1.526117
C10	H30	1.089573
C10	H31	1.090662
C10	H29	1.090739
C11	H34	1.090591
C11	H32	1.090859
C11	H33	1.091906
C12	H37	1.091044
C12	H36	1.091524
C12	H35	1.088415
C13	C14	1.505351
C13	H38	1.102049
C13	H39	1.099752
C14	C16	1.389042
C14	C15	1.400684
C15	C17	1.389443
C15	C18	1.501465
C16	C19	1.387748
C16	H40	1.080656
C17	H41	1.083613
C17	C20	1.386963
C18	H42	1.092500
C18	H44	1.092743
C18	H43	1.088941
C19	H45	1.082158
C19	C20	1.383709
C20	H46	1.082184

Total SCF energy

	Value	Units
Total Energy	-852.10204282	Eh
Nuclear Repulsion	1636.03853182	Eh
Electronic Energy	-2488.14057464	Eh
One Electron Energy	-4405.78898964	Eh
Two Electron Energy	1917.64841499	Eh
Potential Energy	-1700.18604427	Eh
Kinetic Energy	848.08400145	Eh
Virial Ratio	2.00473779
Dispersion correction	-0.022788666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48684	-14.97217	0.51467
y	0.70295	-1.52543	-0.82248
z	0.09997	-0.07493	0.02505
μ [Debye]			2.46697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10204282	Eh
Final Single Point Energy	-852.12483148
Nuclear Repulsion	1636.03853182	Eh
Dispersion correction	-0.022788666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License