cinmethylin_CONF199_water

Title:	cinmethylin_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375150
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_CONF199_water
O	1.775897	0.908802	-0.890976
O	-0.311057	-0.269018	0.833387
C	2.705452	1.052340	0.187156
C	1.539633	-0.495262	-0.781605
C	1.051266	-0.616897	0.680150
C	1.923068	0.447138	1.367755
C	3.801057	0.048308	-0.207361
C	2.963847	-1.080205	-0.833673
C	3.165538	2.495441	0.328074
C	0.617446	-0.981206	-1.869778
C	2.015973	3.484381	0.491340
C	4.152961	2.630640	1.483193
C	-1.217341	-1.343716	0.755007
C	-2.534890	-0.907575	0.173993
C	-3.545281	-1.866610	0.003026
C	-2.770933	0.409595	-0.204445
C	-4.759686	-1.474386	-0.549907
C	-3.321897	-3.296548	0.396493
C	-3.991672	0.785762	-0.751988
C	-4.989693	-0.158114	-0.928425
H	1.229847	-1.622271	1.075744
H	1.288087	1.189089	1.855351
H	2.576623	0.023785	2.129577
H	4.394010	-0.278504	0.645979
H	4.483429	0.493674	-0.934303
H	3.256771	-1.272740	-1.866828
H	3.037352	-2.025178	-0.294024
H	3.697141	2.747501	-0.597191
H	0.471979	-2.058337	-1.791226
H	-0.361911	-0.503342	-1.835366
H	1.052746	-0.783004	-2.849846
H	1.466653	3.320995	1.420308
H	2.403035	4.503700	0.523912
H	1.302866	3.435440	-0.331386
H	5.016310	1.974309	1.367254
H	3.682045	2.397974	2.440736
H	4.528802	3.652764	1.546222
H	-1.377774	-1.768670	1.756539
H	-0.814854	-2.161362	0.146056
H	-1.998650	1.156618	-0.081746
H	-5.537950	-2.215764	-0.688195
H	-4.204522	-3.901745	0.195920
H	-2.486204	-3.740843	-0.149252
H	-3.089556	-3.393354	1.459455
H	-4.155139	1.815785	-1.041621
H	-5.942219	0.123174	-1.358705

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	1.427998
O1	C3	1.430750
O2	C5	1.414364
O2	C13	1.408002
C3	C7	1.537555
C3	C6	1.540197
C3	C9	1.521209
C4	C8	1.540537
C4	C10	1.506881
C4	C5	1.545971
C5	H21	1.095063
C5	C6	1.537859
C6	H22	1.091532
C6	H23	1.089374
C7	H24	1.089306
C7	C8	1.538418
C7	H25	1.091983
C8	H27	1.090687
C8	H26	1.091001
C9	H28	1.096472
C9	C11	1.525175
C9	C12	1.525642
C10	H30	1.090265
C10	H31	1.090552
C10	H29	1.089744
C11	H33	1.090820
C11	H34	1.089860
C11	H32	1.091526
C12	H35	1.090680
C12	H37	1.090856
C12	H36	1.092146
C13	H39	1.096067
C13	H38	1.099723
C13	C14	1.504570
C14	C16	1.390636
C14	C15	1.403520
C15	C17	1.390811
C15	C18	1.499813
C16	C19	1.389787
C16	H40	1.081443
C17	H41	1.083725
C17	C20	1.388795
C18	H44	1.092356
C18	H42	1.088816
C18	H43	1.092528
C19	H45	1.082384
C19	C20	1.384947
C20	H46	1.082391

Solvation input


CPCM Dielectric	-0.02637494Eh
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	-852.11099882	Eh
Nuclear Repulsion	1644.35680230	Eh
Electronic Energy	-2496.46780112	Eh
One Electron Energy	-4423.53184988	Eh
Two Electron Energy	1927.06404876	Eh
Potential Energy	-1700.16876989	Eh
Kinetic Energy	848.05777106	Eh
Virial Ratio	2.00477942
Dispersion correction	-0.023048507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.16112	-12.25493	0.90619
y	0.96671	-2.56119	-1.59447
z	2.68780	-2.13579	0.55200
μ [Debye]			4.86822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11099882	Eh
Final Single Point Energy	-852.13404733
CPCM Dielectric	-0.02637494	Eh
Nuclear Repulsion	1644.3568023	Eh
Dispersion correction	-0.023048507	Eh

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