cinmethylin_CONF108_gas

Title:	cinmethylin_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375285
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_CONF108_gas
O	1.892600	0.230023	-0.920558
O	0.038323	-1.871556	-0.154483
C	1.835432	0.947761	0.303932
C	2.261219	-1.041610	-0.409913
C	1.110667	-1.330493	0.573400
C	0.870625	0.083288	1.148094
C	3.251267	0.732040	0.868452
C	3.517074	-0.719141	0.428541
C	1.375229	2.379757	0.076723
C	2.472088	-2.048844	-1.511217
C	1.307013	3.142523	1.396464
C	2.235388	3.127426	-0.937148
C	-1.202467	-1.933591	0.485198
C	-2.190484	-0.917150	-0.038075
C	-3.469361	-0.847897	0.528172
C	-1.855574	-0.070104	-1.087335
C	-4.377329	0.077447	0.027695
C	-3.858210	-1.752182	1.662190
C	-2.773449	0.850936	-1.572329
C	-4.038508	0.925886	-1.015755
H	1.418902	-2.039978	1.354488
H	-0.161360	0.410625	1.007876
H	1.084856	0.137813	2.216239
H	3.301560	0.872415	1.948428
H	3.968139	1.418284	0.415953
H	4.413872	-0.793942	-0.187921
H	3.645768	-1.408441	1.264950
H	0.358049	2.317542	-0.328222
H	1.578352	-2.180654	-2.116632
H	3.287865	-1.732524	-2.162003
H	2.739457	-3.017855	-1.088608
H	2.294816	3.246347	1.850165
H	0.917105	4.148466	1.237629
H	0.655244	2.654174	2.122077
H	1.810186	4.112162	-1.136959
H	2.301265	2.594547	-1.884139
H	3.250797	3.286935	-0.569268
H	-1.100374	-1.826476	1.574969
H	-1.609060	-2.940083	0.324266
H	-0.865409	-0.119445	-1.520215
H	-5.367306	0.134210	0.464798
H	-3.235348	-1.589112	2.545027
H	-4.892219	-1.587370	1.961008
H	-3.760875	-2.807273	1.396685
H	-2.495825	1.505989	-2.387855
H	-4.760883	1.639956	-1.389157

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	1.419045
O1	C3	1.420490
O2	C13	1.397355
O2	C5	1.404452
C3	C7	1.539418
C3	C9	1.521191
C3	C6	1.546213
C4	C8	1.544074
C4	C5	1.540820
C4	C10	1.507268
C5	H21	1.099307
C5	C6	1.544885
C6	H23	1.090780
C6	H22	1.091698
C7	H24	1.090221
C7	H25	1.090684
C7	C8	1.539513
C8	H26	1.090810
C8	H27	1.091456
C9	C12	1.525391
C9	C11	1.525838
C9	H28	1.096588
C10	H30	1.090446
C10	H31	1.090443
C10	H29	1.087504
C11	H32	1.091961
C11	H34	1.090780
C11	H33	1.090494
C12	H37	1.091712
C12	H36	1.088619
C12	H35	1.091067
C13	C14	1.511008
C13	H39	1.097380
C13	H38	1.099772
C14	C16	1.389460
C14	C15	1.400342
C15	C18	1.501643
C15	C17	1.389656
C16	C19	1.387814
C16	H40	1.081779
C17	H41	1.083668
C17	C20	1.386880
C18	H44	1.092330
C18	H43	1.088866
C18	H42	1.092680
C19	H45	1.082244
C19	C20	1.384112
C20	H46	1.082197

Total SCF energy

	Value	Units
Total Energy	-852.10124549	Eh
Nuclear Repulsion	1686.26891606	Eh
Electronic Energy	-2538.37016155	Eh
One Electron Energy	-4506.33903097	Eh
Two Electron Energy	1967.96886942	Eh
Potential Energy	-1700.18553176	Eh
Kinetic Energy	848.08428628	Eh
Virial Ratio	2.00473651
Dispersion correction	-0.024435729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49939	-8.39413	0.10526
y	6.05727	-6.15893	-0.10166
z	6.38975	-5.44558	0.94417
μ [Debye]			2.42853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10124549	Eh
Final Single Point Energy	-852.12568122
Nuclear Repulsion	1686.26891606	Eh
Dispersion correction	-0.024435729	Eh

Report data

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