cinmethylin_CONF79_water

Title:	cinmethylin_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375127
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_CONF79_water
O	2.078801	-0.029233	-0.882195
O	-0.752747	0.921030	-0.612085
C	2.584896	0.937212	0.045325
C	1.079306	-0.617722	-0.046637
C	0.228487	0.605087	0.357326
C	1.308088	1.703333	0.434029
C	2.982033	0.053712	1.240916
C	1.890465	-1.028068	1.196396
C	3.722299	1.745086	-0.561922
C	0.369364	-1.752943	-0.735039
C	3.342710	2.456727	-1.856371
C	4.268125	2.743907	0.454230
C	-2.070749	1.068517	-0.108608
C	-2.706178	-0.245407	0.261667
C	-3.178376	-1.123567	-0.725306
C	-2.774722	-0.619826	1.599731
C	-3.691304	-2.356099	-0.331796
C	-3.152399	-0.756693	-2.180573
C	-3.288468	-1.852518	1.980213
C	-3.743956	-2.726297	1.006090
H	-0.242075	0.430751	1.328630
H	1.083085	2.493786	-0.284051
H	1.377276	2.163277	1.419607
H	3.000676	0.608012	2.178701
H	3.976370	-0.372122	1.089428
H	2.316682	-2.022613	1.056118
H	1.274271	-1.063889	2.095497
H	4.523476	1.032736	-0.791939
H	-0.383380	-2.177367	-0.069638
H	-0.129339	-1.443324	-1.652962
H	1.072897	-2.549009	-0.983377
H	2.572648	3.213486	-1.695851
H	4.213622	2.969011	-2.268765
H	2.981326	1.767901	-2.620067
H	5.127518	3.275166	0.042821
H	4.596461	2.258867	1.374212
H	3.519419	3.492953	0.720516
H	-2.640206	1.566031	-0.896047
H	-2.077993	1.737859	0.759505
H	-2.419167	0.067995	2.358424
H	-4.057701	-3.040312	-1.088014
H	-3.439428	-1.604761	-2.800546
H	-3.847531	0.056866	-2.398459
H	-2.166655	-0.427325	-2.507964
H	-3.329859	-2.125268	3.026622
H	-4.146035	-3.692492	1.282671

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	1.431936
O1	C4	1.429499
O2	C13	1.418581
O2	C5	1.415061
C3	C9	1.521544
C3	C6	1.538919
C3	C7	1.538742
C4	C8	1.539966
C4	C5	1.543483
C4	C10	1.505537
C5	H21	1.093276
C5	C6	1.541936
C6	H23	1.089816
C6	H22	1.091367
C7	H24	1.089512
C7	H25	1.092240
C7	C8	1.537449
C8	H26	1.091081
C8	H27	1.090578
C9	C11	1.525162
C9	C12	1.525822
C9	H28	1.096465
C10	H31	1.091032
C10	H30	1.089565
C10	H29	1.090650
C11	H34	1.090097
C11	H33	1.091326
C11	H32	1.091534
C12	H35	1.090894
C12	H36	1.090612
C12	H37	1.092034
C13	C14	1.505746
C13	H38	1.091724
C13	H39	1.096217
C14	C16	1.391152
C14	C15	1.402944
C15	C18	1.501024
C15	C17	1.391790
C16	H40	1.084035
C16	C19	1.388608
C17	C20	1.389157
C17	H41	1.083633
C18	H44	1.089660
C18	H43	1.092044
C18	H42	1.089023
C19	H45	1.082163
C19	C20	1.385595
C20	H46	1.082450

Solvation input


CPCM Dielectric	-0.02496606Eh
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	-852.11002104	Eh
Nuclear Repulsion	1675.24484809	Eh
Electronic Energy	-2527.35486913	Eh
One Electron Energy	-4485.33163598	Eh
Two Electron Energy	1957.97676685	Eh
Potential Energy	-1700.17661267	Eh
Kinetic Energy	848.06659162	Eh
Virial Ratio	2.00476782
Dispersion correction	-0.024863150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98036	-12.31105	-0.33069
y	6.24432	-6.09179	0.15253
z	-1.18821	2.61253	1.42432
μ [Debye]			3.73681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11002104	Eh
Final Single Point Energy	-852.13488419
CPCM Dielectric	-0.02496606	Eh
Nuclear Repulsion	1675.24484809	Eh
Dispersion correction	-0.024863150	Eh

Report data

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