cinmethylin_CONF2_water

Title:	cinmethylin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375149
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_CONF2_water
O	2.187943	0.016833	-1.007659
O	-0.009991	-1.829198	-0.454640
C	1.857823	0.945238	0.030177
C	2.283361	-1.163062	-0.208899
C	0.889620	-1.217248	0.443956
C	0.625539	0.286533	0.678098
C	3.041303	0.768640	0.993436
C	3.288152	-0.746335	0.883511
C	1.663367	2.348202	-0.525764
C	2.696610	-2.359600	-1.025993
C	0.627205	2.417908	-1.643147
C	1.301260	3.317177	0.595470
C	-1.247287	-2.229717	0.097873
C	-2.203202	-1.094536	0.362642
C	-2.674088	-0.285022	-0.682752
C	-2.601203	-0.828353	1.667688
C	-3.517704	0.777880	-0.373655
C	-2.265104	-0.514915	-2.108222
C	-3.449284	0.231230	1.962124
C	-3.903437	1.042279	0.934530
H	0.912790	-1.785647	1.381748
H	-0.291918	0.602423	0.184626
H	0.527275	0.534562	1.734988
H	2.810372	1.095143	2.006679
H	3.904332	1.342141	0.648418
H	4.307761	-0.965573	0.562380
H	3.121445	-1.282099	1.818820
H	2.628106	2.661940	-0.941799
H	2.718177	-3.250601	-0.397727
H	2.021903	-2.553081	-1.858290
H	3.700149	-2.219305	-1.428859
H	0.573370	3.432347	-2.038496
H	0.867684	1.759288	-2.476630
H	-0.373305	2.160290	-1.289201
H	2.050665	3.330854	1.387719
H	0.340515	3.062846	1.048152
H	1.218484	4.334098	0.209701
H	-1.084745	-2.791640	1.026506
H	-1.682687	-2.927127	-0.622940
H	-2.232508	-1.457299	2.469915
H	-3.883762	1.409215	-1.174916
H	-2.356681	-1.561650	-2.397146
H	-2.881999	0.068592	-2.788901
H	-1.228143	-0.227814	-2.281438
H	-3.744756	0.422915	2.985473
H	-4.560029	1.876772	1.144675

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	1.428032
O1	C3	1.431090
O2	C13	1.413007
O2	C5	1.411119
C3	C6	1.540201
C3	C7	1.536125
C3	C9	1.521575
C4	C5	1.540023
C4	C8	1.541631
C4	C10	1.506692
C5	C6	1.544642
C5	H21	1.096845
C6	H22	1.088590
C6	H23	1.090042
C7	H24	1.089309
C7	H25	1.092135
C7	C8	1.538885
C8	H27	1.090705
C8	H26	1.091235
C9	H28	1.096466
C9	C11	1.525462
C9	C12	1.525516
C10	H31	1.090447
C10	H29	1.090443
C10	H30	1.088753
C11	H33	1.089176
C11	H34	1.092092
C11	H32	1.090085
C12	H37	1.090779
C12	H35	1.090621
C12	H36	1.092079
C13	C14	1.507485
C13	H38	1.097514
C13	H39	1.093401
C14	C16	1.390109
C14	C15	1.403530
C15	C18	1.500694
C15	C17	1.391758
C16	H40	1.084010
C16	C19	1.388758
C17	C20	1.389261
C17	H41	1.083790
C18	H43	1.088285
C18	H44	1.089825
C18	H42	1.089733
C19	C20	1.385642
C19	H45	1.082262
C20	H46	1.082429

Solvation input


CPCM Dielectric	-0.02401876Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.11029566	Eh
Nuclear Repulsion	1713.52499793	Eh
Electronic Energy	-2565.63529360	Eh
One Electron Energy	-4561.98830584	Eh
Two Electron Energy	1996.35301224	Eh
Potential Energy	-1700.19117028	Eh
Kinetic Energy	848.08087462	Eh
Virial Ratio	2.00475122
Dispersion correction	-0.026013881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02929	-7.15053	-0.12124
y	6.74053	-6.71700	0.02353
z	-1.08596	2.49591	1.40996
μ [Debye]			3.59754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11029566	Eh
Final Single Point Energy	-852.13630955
CPCM Dielectric	-0.02401876	Eh
Nuclear Repulsion	1713.52499793	Eh
Dispersion correction	-0.026013881	Eh

Report data

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