cinmethylin_CONF230_water

Title:	cinmethylin_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375141
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_CONF230_water
O	1.982475	0.743722	-0.999962
O	-0.495274	-0.301315	0.387203
C	2.572280	1.178104	0.228693
C	1.739504	-0.619151	-0.647904
C	0.884496	-0.480704	0.634803
C	1.475727	0.803026	1.239728
C	3.735628	0.184927	0.403825
C	3.133593	-1.095698	-0.202584
C	2.919195	2.658959	0.185904
C	1.137901	-1.383634	-1.797277
C	3.484451	3.111304	1.528503
C	3.874660	3.025837	-0.945035
C	-1.268279	-1.482079	0.524830
C	-2.717998	-1.116669	0.370749
C	-3.470721	-1.489953	-0.749392
C	-3.313466	-0.360167	1.378375
C	-4.807544	-1.096524	-0.814737
C	-2.886555	-2.306533	-1.867029
C	-4.641773	0.026582	1.299478
C	-5.393047	-0.345762	0.193691
H	1.031034	-1.349077	1.286923
H	0.711557	1.584150	1.275719
H	1.852492	0.660551	2.251507
H	4.022939	0.072375	1.448619
H	4.621802	0.503703	-0.145242
H	3.708745	-1.437373	-1.064614
H	3.079560	-1.926386	0.501666
H	1.979482	3.199444	0.020500
H	0.981587	-2.424968	-1.518492
H	0.178602	-0.971459	-2.112091
H	1.807961	-1.374122	-2.657255
H	2.787563	2.935239	2.348996
H	4.417022	2.594961	1.766095
H	3.700729	4.180488	1.511653
H	4.855983	2.567210	-0.815685
H	4.027420	4.104854	-0.969240
H	3.495729	2.732057	-1.923102
H	-1.104178	-1.917671	1.518736
H	-0.971334	-2.242465	-0.201884
H	-2.727150	-0.079551	2.246092
H	-5.398526	-1.385285	-1.675874
H	-2.596850	-3.304384	-1.533284
H	-3.608973	-2.430471	-2.672714
H	-1.995801	-1.841703	-2.292429
H	-5.087244	0.609748	2.094815
H	-6.432759	-0.054736	0.115847

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	1.430437
O1	C4	1.428427
O2	C5	1.413241
O2	C13	1.417985
C3	C9	1.521549
C3	C6	1.537954
C3	C7	1.539627
C4	C10	1.505795
C4	C8	1.539120
C4	C5	1.547754
C5	H21	1.095813
C5	C6	1.537352
C6	H23	1.089012
C6	H22	1.093346
C7	H25	1.090136
C7	H24	1.089408
C7	C8	1.539538
C8	H26	1.091163
C8	H27	1.090381
C9	C11	1.525353
C9	C12	1.525299
C9	H28	1.096605
C10	H31	1.090244
C10	H29	1.089280
C10	H30	1.090528
C11	H34	1.090970
C11	H32	1.090807
C11	H33	1.092130
C12	H36	1.090045
C12	H35	1.090901
C12	H37	1.089271
C13	C14	1.502981
C13	H38	1.097506
C13	H39	1.092921
C14	C16	1.393624
C14	C15	1.400232
C15	C18	1.502387
C15	C17	1.395046
C16	H40	1.084179
C16	C19	1.385712
C17	C20	1.386861
C17	H41	1.083605
C18	H44	1.091089
C18	H42	1.091339
C18	H43	1.089209
C19	H45	1.082168
C19	C20	1.387738
C20	H46	1.082477

Solvation input


CPCM Dielectric	-0.02818637Eh
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	-852.11074214	Eh
Nuclear Repulsion	1626.10468444	Eh
Electronic Energy	-2478.21542658	Eh
One Electron Energy	-4387.05914842	Eh
Two Electron Energy	1908.84372184	Eh
Potential Energy	-1700.18031929	Eh
Kinetic Energy	848.06957715	Eh
Virial Ratio	2.00476513
Dispersion correction	-0.022585835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.40078	-15.77028	0.63050
y	2.76884	-3.99620	-1.22736
z	-1.18140	2.01461	0.83321
μ [Debye]			4.09710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11074214	Eh
Final Single Point Energy	-852.13332798
CPCM Dielectric	-0.02818637	Eh
Nuclear Repulsion	1626.10468444	Eh
Dispersion correction	-0.022585835	Eh

Report data

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