cinmethylin_CONF31_water

Title:	cinmethylin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375137
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_CONF31_water
O	2.533806	-0.039873	-0.773287
O	-0.369671	-0.303116	-1.250798
C	2.403678	1.026396	0.172581
C	1.662246	-0.982083	-0.146820
C	0.347503	-0.189669	-0.039753
C	0.877816	1.234448	0.220413
C	2.818680	0.336766	1.483429
C	2.249096	-1.077765	1.273901
C	3.247319	2.227203	-0.228213
C	1.609458	-2.287024	-0.898548
C	2.984482	2.705681	-1.652697
C	3.047195	3.370528	0.761660
C	-1.634882	0.328151	-1.248679
C	-2.591093	-0.230707	-0.227621
C	-3.060170	-1.550541	-0.308532
C	-3.006119	0.581243	0.822890
C	-3.941649	-2.003754	0.669630
C	-2.637191	-2.475152	-1.412621
C	-3.883403	0.116698	1.793014
C	-4.351536	-1.185076	1.713923
H	-0.258773	-0.564982	0.791640
H	0.548612	1.920186	-0.563373
H	0.542717	1.645800	1.172322
H	2.415608	0.837230	2.363176
H	3.906234	0.321302	1.581611
H	3.033848	-1.835087	1.305183
H	1.497336	-1.359186	2.011816
H	4.295748	1.912037	-0.168244
H	0.910817	-2.969169	-0.412458
H	1.293296	-2.164489	-1.933736
H	2.588809	-2.767608	-0.898751
H	3.658295	3.527857	-1.899012
H	3.147770	1.922230	-2.392522
H	1.965813	3.077734	-1.777925
H	3.269465	3.073132	1.787389
H	2.021403	3.743918	0.737083
H	3.702998	4.206877	0.516146
H	-2.031384	0.196475	-2.258316
H	-1.534276	1.408790	-1.089677
H	-2.631656	1.597019	0.879892
H	-4.316199	-3.018924	0.611473
H	-2.727015	-2.007245	-2.394151
H	-1.597951	-2.788505	-1.303961
H	-3.249127	-3.375885	-1.418496
H	-4.193380	0.764983	2.602180
H	-5.036072	-1.566169	2.460770

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	1.431268
O1	C4	1.428229
O2	C5	1.412034
O2	C13	1.413952
C3	C9	1.521283
C3	C7	1.538226
C3	C6	1.540723
C4	C8	1.540129
C4	C10	1.506902
C4	C5	1.538809
C5	C6	1.541761
C5	H21	1.095283
C6	H23	1.089786
C6	H22	1.092214
C7	C8	1.539229
C7	H25	1.092086
C7	H24	1.089443
C8	H27	1.090348
C8	H26	1.091032
C9	H28	1.096417
C9	C11	1.525509
C9	C12	1.525480
C10	H29	1.090736
C10	H30	1.089306
C10	H31	1.090912
C11	H33	1.089862
C11	H34	1.091692
C11	H32	1.091178
C12	H35	1.090857
C12	H36	1.091913
C12	H37	1.090795
C13	C14	1.506393
C13	H39	1.096897
C13	H38	1.092666
C14	C16	1.391073
C14	C15	1.403047
C15	C17	1.392555
C15	C18	1.500943
C16	H40	1.084100
C16	C19	1.388009
C17	H41	1.083624
C17	C20	1.388808
C18	H43	1.090879
C18	H42	1.091057
C18	H44	1.088954
C19	H45	1.082178
C19	C20	1.385648
C20	H46	1.082406

Solvation input


CPCM Dielectric	-0.02468409Eh
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	-852.11219875	Eh
Nuclear Repulsion	1669.97725782	Eh
Electronic Energy	-2522.08945657	Eh
One Electron Energy	-4474.58455819	Eh
Two Electron Energy	1952.49510163	Eh
Potential Energy	-1700.18015780	Eh
Kinetic Energy	848.06795906	Eh
Virial Ratio	2.00476877
Dispersion correction	-0.024146589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59746	-11.19121	-0.59375
y	5.41050	-5.10425	0.30625
z	0.17775	1.07576	1.25351
μ [Debye]			3.61044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11219875	Eh
Final Single Point Energy	-852.13634533
CPCM Dielectric	-0.02468409	Eh
Nuclear Repulsion	1669.97725782	Eh
Dispersion correction	-0.024146589	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License