cinmethylin_CONF225_gas

Title:	cinmethylin_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375264
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_CONF225_gas
O	2.292953	0.405243	-1.003038
O	-0.296004	-0.681384	0.011726
C	2.651989	1.010362	0.229068
C	2.042206	-0.910693	-0.538323
C	0.990270	-0.688513	0.566862
C	1.427125	0.687650	1.113545
C	3.798994	0.103504	0.729756
C	3.363476	-1.263816	0.174067
C	2.993624	2.486232	0.039850
C	1.647015	-1.837381	-1.658879
C	4.114552	2.691602	-0.979800
C	1.782510	3.327008	-0.365261
C	-1.318724	-0.677733	0.958971
C	-2.664619	-0.684718	0.288555
C	-3.815114	-0.826157	1.074221
C	-2.785610	-0.540620	-1.087396
C	-5.057842	-0.829173	0.452920
C	-3.716884	-0.974733	2.565097
C	-4.034646	-0.545009	-1.691617
C	-5.175244	-0.692334	-0.921773
H	1.054974	-1.478714	1.329515
H	0.624847	1.409269	0.956727
H	1.666217	0.683146	2.177752
H	3.889140	0.122497	1.816586
H	4.763942	0.402376	0.322844
H	4.085438	-1.645088	-0.549535
H	3.240769	-2.030958	0.940149
H	3.349710	2.845742	1.012900
H	1.434447	-2.833117	-1.269285
H	0.759517	-1.485923	-2.180452
H	2.459104	-1.926704	-2.380929
H	3.809790	2.357576	-1.971257
H	4.367796	3.749975	-1.049383
H	5.030296	2.163123	-0.717702
H	1.310108	2.926738	-1.262654
H	2.088202	4.351589	-0.579911
H	1.026100	3.381228	0.416784
H	-1.249236	0.202868	1.619135
H	-1.230364	-1.554288	1.622115
H	-1.898791	-0.425215	-1.694063
H	-5.949452	-0.940076	1.058569
H	-3.198307	-0.131573	3.027084
H	-4.703718	-1.036697	3.021044
H	-3.171186	-1.877445	2.849818
H	-4.111757	-0.435488	-2.765469
H	-6.153026	-0.698672	-1.385194

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	1.417929
O1	C3	1.418859
O2	C5	1.400974
O2	C13	1.394002
C3	C9	1.526666
C3	C6	1.544906
C3	C7	1.545542
C4	C8	1.542060
C4	C10	1.506842
C4	C5	1.541871
C5	H21	1.100111
C5	C6	1.543868
C6	H23	1.090744
C6	H22	1.090402
C7	H25	1.089048
C7	H24	1.090728
C7	C8	1.538841
C8	H27	1.091075
C8	H26	1.090962
C9	C12	1.528992
C9	H28	1.096755
C9	C11	1.529164
C10	H29	1.090165
C10	H31	1.090332
C10	H30	1.087756
C11	H33	1.090471
C11	H34	1.089299
C11	H32	1.089697
C12	H35	1.090272
C12	H36	1.090545
C12	H37	1.089353
C13	C14	1.503642
C13	H38	1.102771
C13	H39	1.102686
C14	C16	1.388756
C14	C15	1.400327
C15	C18	1.501478
C15	C17	1.389387
C16	H40	1.080653
C16	C19	1.387513
C17	C20	1.386466
C17	H41	1.083549
C18	H44	1.092585
C18	H43	1.088838
C18	H42	1.092370
C19	H45	1.082173
C19	C20	1.383954
C20	H46	1.082061

Total SCF energy

	Value	Units
Total Energy	-852.10158205	Eh
Nuclear Repulsion	1631.33017999	Eh
Electronic Energy	-2483.43176204	Eh
One Electron Energy	-4396.35230278	Eh
Two Electron Energy	1912.92054074	Eh
Potential Energy	-1700.18605021	Eh
Kinetic Energy	848.08446816	Eh
Virial Ratio	2.00473669
Dispersion correction	-0.022054352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48209	-12.17302	0.30907
y	5.73737	-5.90237	-0.16500
z	4.08521	-3.11458	0.97062
μ [Debye]			2.62293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10158205	Eh
Final Single Point Energy	-852.1236364
Nuclear Repulsion	1631.33017999	Eh
Dispersion correction	-0.022054352	Eh

Report data

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