cinmethylin_CONF86_water

Title:	cinmethylin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375123
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_CONF86_water
O	2.563680	-0.126129	-0.548073
O	-0.294476	-0.944851	-1.024994
C	2.198398	1.215174	-0.209618
C	1.735717	-0.814199	0.391453
C	0.329697	-0.269870	0.049375
C	0.670285	1.167281	-0.378847
C	2.499497	1.268733	1.298916
C	2.149521	-0.168546	1.725865
C	2.911552	2.221608	-1.100260
C	1.939177	-2.304576	0.316055
C	2.492397	3.643516	-0.741085
C	4.430636	2.089134	-1.063283
C	-1.229557	-1.942879	-0.656201
C	-2.439208	-1.395171	0.055774
C	-3.322240	-0.505727	-0.575057
C	-2.676794	-1.776423	1.372824
C	-4.417824	-0.034281	0.144183
C	-3.113376	-0.050203	-1.989842
C	-3.772744	-1.299641	2.078506
C	-4.646011	-0.420175	1.458685
H	-0.313529	-0.291139	0.934493
H	0.396182	1.319536	-1.426328
H	0.149075	1.919202	0.212593
H	1.902034	2.025033	1.807200
H	3.548539	1.496086	1.492232
H	3.017336	-0.684465	2.139884
H	1.355348	-0.219097	2.471480
H	2.580735	2.025668	-2.127089
H	1.332637	-2.806051	1.070360
H	1.671933	-2.711885	-0.659159
H	2.981863	-2.558339	0.513955
H	1.413855	3.787556	-0.817234
H	2.793196	3.904234	0.275771
H	2.963594	4.362009	-1.413294
H	4.835731	2.333063	-0.079534
H	4.883237	2.779528	-1.776977
H	4.768045	1.086247	-1.324881
H	-0.766256	-2.713710	-0.031270
H	-1.523669	-2.428861	-1.589872
H	-1.987546	-2.461543	1.852910
H	-5.107984	0.648791	-0.336926
H	-2.875773	-0.879092	-2.658295
H	-4.007118	0.438708	-2.374664
H	-2.293217	0.665124	-2.066178
H	-3.937763	-1.609795	3.102064
H	-5.505226	-0.034667	1.992240

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	1.428871
O1	C3	1.430761
O2	C13	1.416490
O2	C5	1.414023
C3	C7	1.539222
C3	C9	1.521427
C3	C6	1.538201
C4	C8	1.539077
C4	C10	1.506089
C4	C5	1.546028
C5	H21	1.094361
C5	C6	1.537783
C6	H22	1.093403
C6	H23	1.089425
C7	H25	1.090665
C7	C8	1.539656
C7	H24	1.089635
C8	H27	1.090508
C8	H26	1.091186
C9	H28	1.096453
C9	C12	1.525298
C9	C11	1.525293
C10	H29	1.090112
C10	H30	1.090120
C10	H31	1.091217
C11	H32	1.090779
C11	H33	1.091994
C11	H34	1.090928
C12	H36	1.091261
C12	H35	1.091497
C12	H37	1.089982
C13	H38	1.095156
C13	H39	1.092896
C13	C14	1.506701
C14	C16	1.391553
C14	C15	1.403141
C15	C18	1.500914
C15	C17	1.392793
C16	H40	1.083944
C16	C19	1.387953
C17	C20	1.388848
C17	H41	1.083685
C18	H44	1.090954
C18	H43	1.088989
C18	H42	1.091028
C19	C20	1.385725
C19	H45	1.082173
C20	H46	1.082381

Solvation input


CPCM Dielectric	-0.02489337Eh
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	-852.11100516	Eh
Nuclear Repulsion	1659.85695058	Eh
Electronic Energy	-2511.96795574	Eh
One Electron Energy	-4454.31942612	Eh
Two Electron Energy	1942.35147038	Eh
Potential Energy	-1700.17706960	Eh
Kinetic Energy	848.06606444	Eh
Virial Ratio	2.00476961
Dispersion correction	-0.023796574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77233	-12.45295	-0.68062
y	8.81126	-8.51579	0.29547
z	-0.80379	1.94096	1.13717
μ [Debye]			3.45133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11100516	Eh
Final Single Point Energy	-852.13480174
CPCM Dielectric	-0.02489337	Eh
Nuclear Repulsion	1659.85695058	Eh
Dispersion correction	-0.023796574	Eh

Report data

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