cinmethylin_CONF135_water

Title:	cinmethylin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266758
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF135_water
O	1.965972	0.811241	-1.050125
O	-0.466886	-0.475593	0.022313
C	2.548981	1.063922	0.231615
C	1.755788	-0.593768	-0.912269
C	0.889716	-0.668602	0.357153
C	1.480173	0.491726	1.184074
C	3.742310	0.093871	0.241788
C	3.159588	-1.102406	-0.533042
C	2.846769	2.544163	0.419742
C	1.177041	-1.202337	-2.163364
C	3.470420	2.792177	1.789724
C	3.728729	3.128488	-0.678950
C	-1.347809	-0.712565	1.102752
C	-2.757858	-0.668727	0.591175
C	-3.265111	-1.698283	-0.216230
C	-3.566639	0.416969	0.908995
C	-4.573624	-1.595402	-0.680625
C	-2.438490	-2.897399	-0.577754
C	-4.870827	0.505714	0.441351
C	-5.373503	-0.505854	-0.361375
H	1.007275	-1.638830	0.855977
H	0.714900	1.244230	1.393398
H	1.895243	0.168782	2.138169
H	4.055180	-0.161130	1.253794
H	4.607223	0.516183	-0.271664
H	3.736441	-1.313797	-1.434831
H	3.121971	-2.022828	0.050279
H	1.883436	3.066852	0.391249
H	1.873467	-1.100261	-2.996730
H	1.001919	-2.268170	-2.012773
H	0.232440	-0.743974	-2.453601
H	3.626433	3.859858	1.949988
H	2.839002	2.431198	2.602718
H	4.443110	2.304548	1.881129
H	3.849388	4.202386	-0.528069
H	3.304960	2.987662	-1.673129
H	4.728153	2.689456	-0.675196
H	-1.216903	0.039607	1.890397
H	-1.131572	-1.688087	1.559173
H	-3.167790	1.206332	1.535464
H	-4.974847	-2.386428	-1.303156
H	-1.998318	-3.367474	0.303543
H	-3.043519	-3.648290	-1.083546
H	-1.613840	-2.638862	-1.243278
H	-5.484927	1.358129	0.700689
H	-6.387128	-0.453123	-0.737462

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	1.430596
O1	C4	1.427316
O2	C13	1.414047
O2	C5	1.410581
C3	C6	1.541732
C3	C7	1.537900
C3	C9	1.521573
C4	C8	1.540513
C4	C5	1.538543
C4	C10	1.506832
C5	C6	1.542336
C5	H21	1.097264
C6	H22	1.093491
C6	H23	1.089437
C7	C8	1.539807
C7	H25	1.090896
C7	H24	1.089527
C8	H26	1.091178
C8	H27	1.090346
C9	C11	1.525550
C9	C12	1.525258
C9	H28	1.096370
C10	H29	1.090838
C10	H30	1.090571
C10	H31	1.089314
C11	H34	1.091908
C11	H32	1.090856
C11	H33	1.090850
C12	H37	1.091610
C12	H35	1.091137
C12	H36	1.089864
C13	C14	1.500624
C13	H39	1.098509
C13	H38	1.096943
C14	C15	1.403280
C14	C16	1.390637
C15	C18	1.500627
C15	C17	1.392284
C16	C19	1.388335
C16	H40	1.083807
C17	C20	1.388827
C17	H41	1.083627
C18	H42	1.091516
C18	H44	1.090785
C18	H43	1.088909
C19	C20	1.385757
C19	H45	1.082121
C20	H46	1.082431

Solvation input


CPCM Dielectric	-0.02734340Eh
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	-852.11320747	Eh
Nuclear Repulsion	1633.09625295	Eh
Electronic Energy	-2485.20946042	Eh
One Electron Energy	-4401.07168079	Eh
Two Electron Energy	1915.86222038	Eh
Potential Energy	-1700.18012682	Eh
Kinetic Energy	848.06691935	Eh
Virial Ratio	2.00477119
Dispersion correction	-0.022717043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70504	-16.08763	0.61741
y	2.42062	-3.33387	-0.91325
z	2.00003	-0.66052	1.33950
μ [Debye]			4.40949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11320747	Eh
CPCM Dielectric	-0.0273434	Eh
Nuclear Repulsion	1633.09625295	Eh
Dispersion correction	-0.022717043	Eh

Report data

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