cinmethylin_CONF193_gas

Title:	cinmethylin_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375270
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_CONF193_gas
O	1.982940	0.937220	-0.871091
O	-0.449498	-0.266533	0.384587
C	2.645410	1.095414	0.374436
C	1.708349	-0.451722	-0.799585
C	0.916031	-0.561804	0.527236
C	1.597148	0.539841	1.357352
C	3.786309	0.062348	0.275411
C	3.105125	-1.052594	-0.540582
C	3.034205	2.548325	0.606003
C	1.021116	-0.935921	-2.049896
C	3.762693	2.709506	1.937079
C	3.856502	3.136793	-0.536470
C	-1.297574	-1.374041	0.325025
C	-2.710236	-0.938101	0.048533
C	-3.730695	-1.897497	0.048071
C	-3.015474	0.390552	-0.217131
C	-5.032453	-1.493503	-0.220060
C	-3.432231	-3.340725	0.335349
C	-4.321770	0.776800	-0.481892
C	-5.334535	-0.166033	-0.484075
H	1.040928	-1.555446	0.978309
H	0.860892	1.305939	1.609399
H	2.025634	0.168525	2.288652
H	4.132994	-0.271354	1.253858
H	4.649048	0.468550	-0.253923
H	3.621422	-1.227363	-1.485804
H	3.061819	-2.010047	-0.018174
H	2.097176	3.114379	0.664691
H	1.625469	-0.699474	-2.926153
H	0.892554	-2.018617	-2.022491
H	0.042690	-0.474906	-2.179150
H	3.984604	3.759995	2.128201
H	3.172629	2.345246	2.779281
H	4.713878	2.172966	1.939368
H	4.836332	2.662460	-0.618598
H	4.029947	4.199978	-0.364570
H	3.350870	3.032595	-1.494678
H	-1.261560	-1.935273	1.272990
H	-0.984336	-2.084401	-0.455694
H	-2.227805	1.130321	-0.217834
H	-5.824322	-2.233234	-0.221334
H	-2.697740	-3.753872	-0.359748
H	-3.030728	-3.480329	1.341885
H	-4.330064	-3.951912	0.257834
H	-4.542858	1.816230	-0.686434
H	-6.356095	0.125998	-0.689403

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	1.419588
O1	C4	1.417629
O2	C5	1.404352
O2	C13	1.396193
C3	C9	1.521754
C3	C6	1.540662
C3	C7	1.542298
C4	C8	1.542437
C4	C10	1.506657
C4	C5	1.549303
C5	H21	1.098358
C5	C6	1.538387
C6	H23	1.090319
C6	H22	1.092020
C7	H25	1.090648
C7	H24	1.090370
C7	C8	1.540439
C8	H26	1.091124
C8	H27	1.091559
C9	H28	1.096305
C9	C12	1.525684
C9	C11	1.525922
C10	H31	1.089293
C10	H30	1.090647
C10	H29	1.090402
C11	H32	1.090550
C11	H33	1.090947
C11	H34	1.092078
C12	H36	1.090869
C12	H35	1.091698
C12	H37	1.088432
C13	C14	1.504030
C13	H38	1.102232
C13	H39	1.101023
C14	C16	1.388908
C14	C15	1.400635
C15	C18	1.501505
C15	C17	1.389129
C16	C19	1.387694
C16	H40	1.080593
C17	H41	1.083633
C17	C20	1.386771
C18	H43	1.092616
C18	H44	1.088881
C18	H42	1.092395
C19	H45	1.082189
C19	C20	1.383702
C20	H46	1.082140

Total SCF energy

	Value	Units
Total Energy	-852.10284586	Eh
Nuclear Repulsion	1624.03482632	Eh
Electronic Energy	-2476.13767218	Eh
One Electron Energy	-4381.74163341	Eh
Two Electron Energy	1905.60396123	Eh
Potential Energy	-1700.18831519	Eh
Kinetic Energy	848.08546933	Eh
Virial Ratio	2.00473699
Dispersion correction	-0.022239700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84365	-15.38919	0.45446
y	0.58796	-1.35983	-0.77187
z	2.28445	-1.88485	0.39961
μ [Debye]			2.49305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10284586	Eh
Final Single Point Energy	-852.12508556
Nuclear Repulsion	1624.03482632	Eh
Dispersion correction	-0.022239700	Eh

Report data

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