cinmethylin_CONF16_water

Title:	cinmethylin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266744
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF16_water
O	2.233431	0.083997	-0.931382
O	-0.045063	-1.806267	-0.588243
C	1.746138	1.038884	0.017538
C	2.208125	-1.072439	-0.094357
C	0.736353	-1.115526	0.363674
C	0.419357	0.392623	0.453867
C	2.743205	0.886857	1.179018
C	3.046000	-0.621026	1.116644
C	1.603517	2.417770	-0.609257
C	2.734553	-2.291610	-0.805460
C	1.083088	3.416879	0.419826
C	2.891121	2.929122	-1.246482
C	-1.269585	-2.308833	-0.090113
C	-2.283768	-1.245639	0.243808
C	-2.885108	-0.473424	-0.761654
C	-2.605437	-1.007459	1.575132
C	-3.786795	0.518996	-0.389641
C	-2.563966	-0.683630	-2.212167
C	-3.508110	-0.015032	1.934147
C	-4.097744	0.753936	0.943902
H	0.652164	-1.617145	1.335195
H	-0.373796	0.661556	-0.246172
H	0.099682	0.701095	1.448874
H	2.312144	1.198967	2.129806
H	3.644096	1.480230	1.016839
H	4.104414	-0.808322	0.929014
H	2.778010	-1.156661	2.027698
H	0.848640	2.329585	-1.399654
H	3.784087	-2.156901	-1.070380
H	2.671200	-3.161173	-0.150542
H	2.182435	-2.518008	-1.716777
H	0.136432	3.100294	0.859884
H	1.796912	3.561731	1.233422
H	0.916028	4.390152	-0.043667
H	3.270801	2.257087	-2.016017
H	3.682018	3.073339	-0.508026
H	2.714229	3.895687	-1.721022
H	-1.088670	-2.924349	0.800092
H	-1.655435	-2.974552	-0.865841
H	-2.135139	-1.607772	2.345565
H	-4.254501	1.121347	-1.159531
H	-2.699228	-1.724839	-2.512292
H	-3.204729	-0.072009	-2.845874
H	-1.529681	-0.420548	-2.439804
H	-3.744513	0.155167	2.976422
H	-4.800975	1.534747	1.203547

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	1.431682
O1	C4	1.427794
O2	C13	1.414270
O2	C5	1.412048
C3	C6	1.538956
C3	C7	1.538275
C3	C9	1.521361
C4	C5	1.541999
C4	C8	1.540238
C4	C10	1.506377
C5	C6	1.543740
C5	H21	1.096614
C6	H22	1.091545
C6	H23	1.089672
C7	C8	1.539249
C7	H25	1.090870
C7	H24	1.089598
C8	H26	1.091112
C8	H27	1.090295
C9	C11	1.525804
C9	C12	1.524946
C9	H28	1.096514
C10	H29	1.090803
C10	H30	1.090445
C10	H31	1.089307
C11	H33	1.092001
C11	H32	1.090887
C11	H34	1.090869
C12	H36	1.091620
C12	H37	1.091204
C12	H35	1.089941
C13	C14	1.506802
C13	H38	1.097294
C13	H39	1.092619
C14	C15	1.403168
C14	C16	1.390189
C15	C18	1.500436
C15	C17	1.391521
C16	C19	1.388748
C16	H40	1.084031
C17	C20	1.389325
C17	H41	1.083654
C18	H42	1.092011
C18	H44	1.091227
C18	H43	1.089147
C19	C20	1.385484
C19	H45	1.082216
C20	H46	1.082412

Solvation input


CPCM Dielectric	-0.02442631Eh
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	-852.11088314	Eh
Nuclear Repulsion	1691.12297551	Eh
Electronic Energy	-2543.23385864	Eh
One Electron Energy	-4517.07432308	Eh
Two Electron Energy	1973.84046444	Eh
Potential Energy	-1700.18128330	Eh
Kinetic Energy	848.07040016	Eh
Virial Ratio	2.00476432
Dispersion correction	-0.024702024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54186	-9.93182	-0.38996
y	7.85968	-7.82459	0.03509
z	-0.36796	1.74670	1.37874
μ [Debye]			3.64305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11088314	Eh
CPCM Dielectric	-0.02442631	Eh
Nuclear Repulsion	1691.12297551	Eh
Dispersion correction	-0.024702024	Eh

Report data

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