cinmethylin_CONF3_water

Title:	cinmethylin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375139
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_CONF3_water
O	2.234918	0.006198	-0.991999
O	-0.017335	-1.792356	-0.510265
C	1.875310	0.954026	0.018613
C	2.279444	-1.163612	-0.173804
C	0.858574	-1.189248	0.418428
C	0.608712	0.320439	0.625923
C	3.016577	0.774118	1.030775
C	3.242056	-0.746126	0.956115
C	1.724443	2.352654	-0.561416
C	2.711572	-2.379175	-0.952042
C	0.742656	2.421545	-1.726919
C	1.320907	3.337126	0.532123
C	-1.253585	-2.225109	0.020373
C	-2.214561	-1.108970	0.340120
C	-2.712378	-0.267317	-0.666339
C	-2.594213	-0.896285	1.660680
C	-3.565327	0.771404	-0.304127
C	-2.321725	-0.437511	-2.105150
C	-3.450206	0.140222	2.008454
C	-3.930792	0.983192	1.019241
H	0.834609	-1.748732	1.361470
H	-0.286609	0.642216	0.095982
H	0.474912	0.581844	1.675644
H	2.751435	1.121661	2.028555
H	3.902464	1.327410	0.711067
H	4.270760	-0.988007	0.685390
H	3.023553	-1.263008	1.891203
H	2.711252	2.651054	-0.934868
H	2.694062	-3.258324	-0.306934
H	2.070828	-2.579781	-1.809569
H	3.733591	-2.259100	-1.313812
H	1.016534	1.752005	-2.542208
H	-0.275972	2.176795	-1.417859
H	0.718283	3.433449	-2.134462
H	0.338394	3.096463	0.943478
H	1.265102	4.350411	0.131934
H	2.033922	3.352760	1.357482
H	-1.088560	-2.828383	0.922033
H	-1.684139	-2.890572	-0.732547
H	-2.205490	-1.550929	2.432240
H	-3.951641	1.427915	-1.074972
H	-1.306432	-0.080518	-2.289671
H	-2.354957	-1.481142	-2.421432
H	-2.987907	0.126588	-2.756432
H	-3.731917	0.289467	3.042666
H	-4.594070	1.800587	1.271290

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	1.428244
O1	C3	1.431444
O2	C13	1.413211
O2	C5	1.411888
C3	C7	1.536011
C3	C9	1.521629
C3	C6	1.540950
C4	C5	1.539567
C4	C8	1.541958
C4	C10	1.506646
C5	H21	1.096779
C5	C6	1.544228
C6	H22	1.089026
C6	H23	1.090023
C7	H24	1.089335
C7	H25	1.092310
C7	C8	1.538687
C8	H27	1.090550
C8	H26	1.090885
C9	H28	1.096495
C9	C11	1.525467
C9	C12	1.525731
C10	H29	1.090584
C10	H31	1.090788
C10	H30	1.089104
C11	H34	1.091162
C11	H32	1.089949
C11	H33	1.092256
C12	H36	1.090877
C12	H37	1.090804
C12	H35	1.092000
C13	H38	1.097344
C13	C14	1.507143
C13	H39	1.093209
C14	C16	1.390413
C14	C15	1.403268
C15	C18	1.500584
C15	C17	1.391999
C16	H40	1.083960
C16	C19	1.388531
C17	H41	1.083719
C17	C20	1.389144
C18	H44	1.089116
C18	H42	1.091930
C18	H43	1.091011
C19	H45	1.082234
C19	C20	1.385678
C20	H46	1.082405

Solvation input


CPCM Dielectric	-0.02440928Eh
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	-852.11057998	Eh
Nuclear Repulsion	1710.17834783	Eh
Electronic Energy	-2562.28892781	Eh
One Electron Energy	-4555.27521105	Eh
Two Electron Energy	1992.98628324	Eh
Potential Energy	-1700.17948221	Eh
Kinetic Energy	848.06890223	Eh
Virial Ratio	2.00476574
Dispersion correction	-0.025798295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.04522	-7.22361	-0.17839
y	6.87307	-6.84184	0.03123
z	-1.17672	2.59173	1.41501
μ [Debye]			3.62600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11057998	Eh
Final Single Point Energy	-852.13637828
CPCM Dielectric	-0.02440928	Eh
Nuclear Repulsion	1710.17834783	Eh
Dispersion correction	-0.025798295	Eh

Report data

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