cinmethylin_CONF138_water

Title:	cinmethylin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375161
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_CONF138_water
O	2.360007	0.117311	-1.091639
O	-0.252031	-0.712394	0.038479
C	2.669363	1.015665	-0.022254
C	2.110291	-1.054081	-0.316254
C	1.011435	-0.577627	0.651076
C	1.420477	0.893393	0.872272
C	3.822425	0.282263	0.686624
C	3.406361	-1.187458	0.504997
C	3.014078	2.400881	-0.548965
C	1.777073	-2.244759	-1.178008
C	1.925485	3.006162	-1.429282
C	3.352014	3.341012	0.603799
C	-1.320916	-0.513069	0.926448
C	-2.638894	-0.672936	0.220828
C	-3.816428	-0.651247	0.983887
C	-2.720345	-0.823216	-1.159513
C	-5.040311	-0.786399	0.337039
C	-3.764288	-0.486853	2.473997
C	-3.951313	-0.955603	-1.790359
C	-5.116241	-0.938972	-1.041188
H	1.029196	-1.160871	1.579808
H	0.624391	1.562538	0.537262
H	1.629738	1.127136	1.915391
H	3.921425	0.575764	1.731019
H	4.772656	0.495401	0.192441
H	4.151608	-1.748689	-0.060802
H	3.246454	-1.716013	1.445101
H	3.916510	2.286583	-1.161506
H	1.541103	-3.102741	-0.548167
H	0.923339	-2.065851	-1.830684
H	2.628711	-2.520411	-1.800049
H	1.008374	3.199562	-0.869802
H	2.261510	3.962384	-1.832573
H	1.672333	2.369668	-2.276968
H	4.165569	2.959751	1.222277
H	2.488431	3.506542	1.251294
H	3.663768	4.314367	0.222625
H	-1.275883	0.487264	1.381933
H	-1.256274	-1.226710	1.760821
H	-1.820543	-0.836530	-1.759364
H	-5.950073	-0.771828	0.925654
H	-3.254357	0.434455	2.763843
H	-4.765628	-0.457644	2.900931
H	-3.225332	-1.307674	2.952624
H	-3.994549	-1.070671	-2.865763
H	-6.080162	-1.042660	-1.522519

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	1.430498
O1	C4	1.426793
O2	C13	1.403829
O2	C5	1.410597
C3	C6	1.541053
C3	C9	1.521537
C3	C7	1.539460
C4	C10	1.507106
C4	C8	1.540143
C4	C5	1.539552
C5	C6	1.542771
C5	H21	1.096828
C6	H23	1.089276
C6	H22	1.092584
C7	H24	1.089360
C7	H25	1.092055
C7	C8	1.538238
C8	H26	1.091101
C8	H27	1.090292
C9	H28	1.096656
C9	C11	1.525240
C9	C12	1.525422
C10	H29	1.090190
C10	H31	1.090049
C10	H30	1.089429
C11	H33	1.090833
C11	H34	1.089854
C11	H32	1.091565
C12	H37	1.090827
C12	H35	1.090755
C12	H36	1.091982
C13	H38	1.100073
C13	C14	1.503504
C13	H39	1.099837
C14	C15	1.403323
C14	C16	1.390884
C15	C18	1.500057
C15	C17	1.390887
C16	C19	1.389523
C16	H40	1.081500
C17	H41	1.083673
C17	C20	1.388724
C18	H42	1.092176
C18	H43	1.088948
C18	H44	1.092385
C19	H45	1.082406
C19	C20	1.385132
C20	H46	1.082393

Solvation input


CPCM Dielectric	-0.02603415Eh
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	-852.11309038	Eh
Nuclear Repulsion	1629.47600911	Eh
Electronic Energy	-2481.58909949	Eh
One Electron Energy	-4393.65137111	Eh
Two Electron Energy	1912.06227162	Eh
Potential Energy	-1700.16887358	Eh
Kinetic Energy	848.05578320	Eh
Virial Ratio	2.00478425
Dispersion correction	-0.022062646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.35609	-10.94348	0.41261
y	7.79062	-7.66168	0.12894
z	5.96242	-4.01492	1.94750
μ [Debye]			5.07063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11309038	Eh
Final Single Point Energy	-852.13515302
CPCM Dielectric	-0.02603415	Eh
Nuclear Repulsion	1629.47600911	Eh
Dispersion correction	-0.022062646	Eh

Report data

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