cinmethylin_CONF112_water

Title:	cinmethylin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375172
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_CONF112_water
O	1.930928	0.218725	-0.939591
O	0.028560	-1.841752	-0.190889
C	1.853190	0.953637	0.285684
C	2.281904	-1.054690	-0.397978
C	1.106425	-1.316491	0.559272
C	0.868560	0.101897	1.114729
C	3.253864	0.732266	0.877505
C	3.517470	-0.726210	0.462941
C	1.406304	2.386873	0.042634
C	2.523009	-2.080253	-1.475627
C	1.332707	3.148713	1.361884
C	2.284999	3.132004	-0.956381
C	-1.210967	-1.916150	0.470132
C	-2.216146	-0.914062	-0.043977
C	-3.482685	-0.852237	0.555081
C	-1.919794	-0.068551	-1.107558
C	-4.410054	0.067307	0.074893
C	-3.834945	-1.754503	1.700404
C	-2.856698	0.843779	-1.576148
C	-4.106662	0.914123	-0.983110
H	1.382057	-2.027347	1.346911
H	-0.158702	0.435508	0.957312
H	1.066379	0.163781	2.184267
H	3.274481	0.882752	1.956228
H	3.986714	1.409480	0.436345
H	4.426444	-0.816858	-0.133301
H	3.616883	-1.406150	1.309769
H	0.391892	2.335955	-0.371439
H	3.373226	-1.792031	-2.095310
H	2.760207	-3.043790	-1.023354
H	1.661084	-2.217446	-2.126978
H	0.944592	4.155247	1.200596
H	0.677802	2.659977	2.084551
H	2.318759	3.249958	1.819680
H	2.350005	2.621275	-1.916887
H	3.300493	3.269576	-0.580858
H	1.875278	4.125454	-1.145386
H	-1.091600	-1.801296	1.554366
H	-1.609409	-2.926791	0.322468
H	-0.943250	-0.104561	-1.571117
H	-5.387046	0.120841	0.540587
H	-3.718803	-2.808220	1.438061
H	-3.195853	-1.575279	2.567991
H	-4.866516	-1.604742	2.015055
H	-2.605942	1.495785	-2.402971
H	-4.843467	1.622960	-1.338237

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	1.427625
O1	C3	1.430887
O2	C13	1.406738
O2	C5	1.414367
C3	C7	1.536602
C3	C9	1.520837
C3	C6	1.543461
C4	C8	1.541332
C4	C5	1.538382
C4	C10	1.507063
C5	H21	1.096205
C5	C6	1.541732
C6	H23	1.089437
C6	H22	1.091487
C7	H24	1.089364
C7	H25	1.091013
C7	C8	1.538994
C8	H26	1.090851
C8	H27	1.090559
C9	C12	1.524912
C9	C11	1.525201
C9	H28	1.096850
C10	H29	1.090847
C10	H30	1.090512
C10	H31	1.089034
C11	H34	1.091845
C11	H33	1.090876
C11	H32	1.090760
C12	H36	1.091408
C12	H35	1.089790
C12	H37	1.091117
C13	C14	1.509594
C13	H39	1.096338
C13	H38	1.096815
C14	C16	1.390654
C14	C15	1.402431
C15	C18	1.499979
C15	C17	1.391458
C16	C19	1.389141
C16	H40	1.081583
C17	H41	1.083628
C17	C20	1.388710
C18	H42	1.092077
C18	H44	1.088840
C18	H43	1.092368
C19	H45	1.082417
C19	C20	1.385299
C20	H46	1.082334

Solvation input


CPCM Dielectric	-0.02427676Eh
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	-852.10941525	Eh
Nuclear Repulsion	1681.29498102	Eh
Electronic Energy	-2533.40439626	Eh
One Electron Energy	-4497.41745354	Eh
Two Electron Energy	1964.01305728	Eh
Potential Energy	-1700.17284442	Eh
Kinetic Energy	848.06342918	Eh
Virial Ratio	2.00477085
Dispersion correction	-0.024194024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72140	-8.55511	0.16629
y	6.02997	-6.23765	-0.20768
z	6.52539	-4.65924	1.86615
μ [Debye]			4.79134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10941525	Eh
Final Single Point Energy	-852.13360927
CPCM Dielectric	-0.02427676	Eh
Nuclear Repulsion	1681.29498102	Eh
Dispersion correction	-0.024194024	Eh

Report data

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