cinmethylin_CONF104_gas

Title:	cinmethylin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375287
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_CONF104_gas
O	2.115019	-0.053874	-1.117118
O	-0.288963	-0.782650	0.453665
C	2.538579	0.965888	-0.226819
C	2.000694	-1.120504	-0.188670
C	1.028671	-0.544856	0.860826
C	1.426500	0.948258	0.841807
C	3.798402	0.341793	0.407315
C	3.402121	-1.144684	0.455717
C	2.765965	2.274902	-0.968024
C	1.575093	-2.402422	-0.856474
C	1.549127	2.724945	-1.770811
C	3.223508	3.370772	-0.009933
C	-1.258930	-0.407022	1.395261
C	-2.619882	-0.700839	0.835182
C	-3.123512	0.029772	-0.249267
C	-3.382075	-1.719933	1.390090
C	-4.385218	-0.292564	-0.735656
C	-2.334264	1.137726	-0.885462
C	-4.640409	-2.030000	0.896104
C	-5.141892	-1.311254	-0.174496
H	1.199837	-1.001497	1.847557
H	0.576742	1.558827	0.529020
H	1.760995	1.320034	1.810984
H	4.029786	0.759022	1.387690
H	4.669701	0.503214	-0.230789
H	4.078478	-1.757921	-0.141440
H	3.395910	-1.561945	1.463892
H	3.580057	2.089253	-1.678685
H	0.612827	-2.299043	-1.352903
H	2.317091	-2.707937	-1.594807
H	1.488558	-3.201300	-0.119353
H	0.710080	2.993680	-1.125706
H	1.793795	3.609765	-2.360426
H	1.209612	1.950379	-2.456071
H	4.129970	3.094956	0.530255
H	2.453305	3.604269	0.728160
H	3.438559	4.291292	-0.553765
H	-1.176163	0.661201	1.647303
H	-1.117334	-0.956789	2.337978
H	-2.980739	-2.285107	2.223004
H	-4.784677	0.267317	-1.572793
H	-1.407048	0.769497	-1.324321
H	-2.909632	1.626983	-1.670189
H	-2.061094	1.906354	-0.158129
H	-5.218728	-2.828040	1.342337
H	-6.120930	-1.538751	-0.575676

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	1.418727
O1	C3	1.418432
O2	C5	1.399459
O2	C13	1.403045
C3	C6	1.542398
C3	C9	1.521383
C3	C7	1.542328
C4	C10	1.506789
C4	C8	1.542666
C4	C5	1.541960
C5	H21	1.100662
C5	C6	1.545322
C6	H23	1.090600
C6	H22	1.092117
C7	C8	1.539154
C7	H24	1.090300
C7	H25	1.091969
C8	H26	1.090924
C8	H27	1.091129
C9	H28	1.096472
C9	C11	1.525680
C9	C12	1.525849
C10	H30	1.090429
C10	H31	1.090432
C10	H29	1.087697
C11	H34	1.088487
C11	H33	1.091061
C11	H32	1.091961
C12	H35	1.090665
C12	H36	1.092023
C12	H37	1.090577
C13	H38	1.100671
C13	H39	1.100458
C13	C14	1.500736
C14	C16	1.388313
C14	C15	1.401237
C15	C17	1.390100
C15	C18	1.501739
C16	C19	1.386928
C16	H40	1.083623
C17	H41	1.083436
C17	C20	1.387511
C18	H42	1.089917
C18	H43	1.089136
C18	H44	1.092897
C19	H45	1.081871
C19	C20	1.383570
C20	H46	1.082227

Total SCF energy

	Value	Units
Total Energy	-852.10376854	Eh
Nuclear Repulsion	1656.82063487	Eh
Electronic Energy	-2508.92440341	Eh
One Electron Energy	-4447.36143313	Eh
Two Electron Energy	1938.43702973	Eh
Potential Energy	-1700.19751358	Eh
Kinetic Energy	848.09374504	Eh
Virial Ratio	2.00472828
Dispersion correction	-0.023707902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.84878	-12.48143	0.36735
y	10.27138	-10.03147	0.23991
z	-1.05714	1.74248	0.68534
μ [Debye]			2.06840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10376854	Eh
Final Single Point Energy	-852.12747644
Nuclear Repulsion	1656.82063487	Eh
Dispersion correction	-0.023707902	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License