cinmethylin_CONF96_gas

Title:	cinmethylin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375244
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_CONF96_gas
O	1.899980	0.250037	-1.019135
O	-0.882453	1.037901	-0.305516
C	2.489939	1.085583	-0.035611
C	1.032119	-0.496994	-0.181215
C	0.194249	0.611564	0.494634
C	1.251886	1.726146	0.625206
C	3.066019	0.062037	0.963361
C	1.999569	-1.046335	0.891525
C	3.457898	2.072957	-0.670127
C	0.274654	-1.545728	-0.951351
C	4.082587	2.976334	0.388967
C	4.534701	1.393805	-1.509763
C	-2.140335	1.051995	0.325211
C	-2.752388	-0.318556	0.454128
C	-3.252808	-0.987100	-0.671551
C	-2.782915	-0.947841	1.692139
C	-3.757816	-2.272095	-0.512801
C	-3.260604	-0.337130	-2.025401
C	-3.289111	-2.231891	1.838639
C	-3.776039	-2.896536	0.726956
H	-0.169207	0.269370	1.470723
H	0.924572	2.602636	0.061892
H	1.426996	2.037195	1.656128
H	3.191382	0.477285	1.963956
H	4.039959	-0.308206	0.640467
H	2.429826	-1.992375	0.559872
H	1.504782	-1.238536	1.845352
H	2.861819	2.702126	-1.341752
H	0.965423	-2.270246	-1.384502
H	-0.409190	-2.082845	-0.293431
H	-0.309404	-1.107777	-1.758040
H	4.703265	2.407121	1.084398
H	4.723825	3.726277	-0.075938
H	3.331304	3.509792	0.973226
H	5.148292	2.142566	-2.013516
H	4.103138	0.747908	-2.272771
H	5.206031	0.788857	-0.897014
H	-2.775288	1.700251	-0.283641
H	-2.079566	1.519239	1.317971
H	-2.405057	-0.420734	2.561289
H	-4.147166	-2.795966	-1.377776
H	-3.941958	0.516544	-2.053978
H	-2.275349	0.034544	-2.304354
H	-3.586774	-1.035789	-2.794703
H	-3.302133	-2.705285	2.811669
H	-4.174130	-3.898753	0.819885

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	1.418981
O1	C4	1.418925
O2	C13	1.407225
O2	C5	1.407583
C3	C9	1.521336
C3	C6	1.542652
C3	C7	1.541901
C4	C8	1.545479
C4	C5	1.545218
C4	C10	1.505558
C5	H21	1.096333
C5	C6	1.542056
C6	H22	1.092104
C6	H23	1.090970
C7	H24	1.090567
C7	H25	1.090825
C7	C8	1.539794
C8	H26	1.090920
C8	H27	1.091577
C9	C11	1.525781
C9	C12	1.525038
C9	H28	1.096469
C10	H31	1.087967
C10	H30	1.090411
C10	H29	1.090737
C11	H34	1.091037
C11	H32	1.092185
C11	H33	1.090751
C12	H35	1.091285
C12	H37	1.091837
C12	H36	1.088858
C13	H39	1.098900
C13	C14	1.506532
C13	H38	1.092750
C14	C16	1.389101
C14	C15	1.401615
C15	C17	1.389765
C15	C18	1.501809
C16	H40	1.084454
C16	C19	1.387977
C17	C20	1.388256
C17	H41	1.083612
C18	H42	1.092620
C18	H43	1.089350
C18	H44	1.089191
C19	H45	1.082155
C19	C20	1.383724
C20	H46	1.082382

Total SCF energy

	Value	Units
Total Energy	-852.10119037	Eh
Nuclear Repulsion	1671.10794019	Eh
Electronic Energy	-2523.20913056	Eh
One Electron Energy	-4476.05982301	Eh
Two Electron Energy	1952.85069245	Eh
Potential Energy	-1700.18893256	Eh
Kinetic Energy	848.08774219	Eh
Virial Ratio	2.00473235
Dispersion correction	-0.024774554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09045	-14.29176	-0.20131
y	4.94801	-5.00832	-0.06031
z	-1.02371	1.72650	0.70279
μ [Debye]			1.86450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10119037	Eh
Final Single Point Energy	-852.12596493
Nuclear Repulsion	1671.10794019	Eh
Dispersion correction	-0.024774554	Eh

Report data

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