cinmethylin_CONF188_water

Title:	cinmethylin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375155
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_CONF188_water
O	2.195629	-0.052552	-1.053788
O	-0.384797	-0.305254	0.371166
C	2.641714	1.028764	-0.228708
C	1.943263	-1.012394	-0.024506
C	0.936894	-0.255306	0.869328
C	1.469360	1.183641	0.756471
C	3.807828	0.381574	0.537052
C	3.284937	-1.052944	0.728679
C	3.006948	2.246065	-1.064096
C	1.499964	-2.332106	-0.600351
C	1.889838	2.691701	-2.001808
C	3.441235	3.398379	-0.162973
C	-1.210966	-1.277509	0.986247
C	-2.593378	-1.145159	0.418633
C	-3.403530	-0.043635	0.734129
C	-3.067889	-2.120538	-0.451836
C	-4.671302	0.033439	0.163619
C	-2.938331	1.041013	1.661698
C	-4.334244	-2.031130	-1.013731
C	-5.138247	-0.945895	-0.703285
H	0.963290	-0.631083	1.898524
H	0.688924	1.836155	0.359299
H	1.779733	1.594085	1.716994
H	4.022372	0.890188	1.476385
H	4.719037	0.400177	-0.064558
H	3.951492	-1.787573	0.274159
H	3.159006	-1.333247	1.775321
H	3.868587	1.960409	-1.679003
H	0.564334	-2.252232	-1.155910
H	2.261510	-2.727090	-1.275483
H	1.360206	-3.063424	0.196389
H	1.591497	1.906583	-2.696575
H	1.000838	3.010213	-1.454350
H	2.220553	3.543042	-2.599389
H	4.263290	3.118677	0.497223
H	2.617314	3.750653	0.461156
H	3.779747	4.244996	-0.761900
H	-1.220723	-1.128151	2.074376
H	-0.837562	-2.291952	0.810861
H	-2.432975	-2.965869	-0.690881
H	-5.306948	0.876923	0.405957
H	-2.530161	0.636942	2.590033
H	-2.155068	1.651537	1.210058
H	-3.760149	1.705678	1.924529
H	-4.686479	-2.802502	-1.686042
H	-6.129062	-0.859460	-1.130491

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	1.429828
O1	C3	1.431430
O2	C5	1.413339
O2	C13	1.416390
C3	C6	1.539149
C3	C7	1.537877
C3	C9	1.520885
C4	C8	1.539162
C4	C10	1.506569
C4	C5	1.544312
C5	H21	1.095970
C5	C6	1.538449
C6	H23	1.089679
C6	H22	1.092062
C7	H24	1.089525
C7	C8	1.538824
C7	H25	1.092054
C8	H27	1.090820
C8	H26	1.091130
C9	H28	1.096418
C9	C11	1.525067
C9	C12	1.525928
C10	H31	1.090483
C10	H30	1.091681
C10	H29	1.091068
C11	H34	1.091447
C11	H32	1.090009
C11	H33	1.091550
C12	H37	1.090901
C12	H35	1.090810
C12	H36	1.092007
C13	H38	1.098375
C13	H39	1.095119
C13	C14	1.500255
C14	C16	1.390770
C14	C15	1.403296
C15	C18	1.501085
C15	C17	1.392361
C16	H40	1.083902
C16	C19	1.388299
C17	H41	1.083623
C17	C20	1.388760
C18	H42	1.091642
C18	H44	1.089149
C18	H43	1.090972
C19	H45	1.082167
C19	C20	1.385833
C20	H46	1.082446

Solvation input


CPCM Dielectric	-0.02796272Eh
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	-852.11213476	Eh
Nuclear Repulsion	1641.92977386	Eh
Electronic Energy	-2494.04190862	Eh
One Electron Energy	-4418.85497726	Eh
Two Electron Energy	1924.81306864	Eh
Potential Energy	-1700.17597500	Eh
Kinetic Energy	848.06384025	Eh
Virial Ratio	2.00477357
Dispersion correction	-0.022902578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78982	-12.26467	0.52515
y	8.60772	-8.79612	-0.18840
z	2.41701	-0.81077	1.60625
μ [Debye]			4.32203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11213476	Eh
Final Single Point Energy	-852.13503733
CPCM Dielectric	-0.02796272	Eh
Nuclear Repulsion	1641.92977386	Eh
Dispersion correction	-0.022902578	Eh

Report data

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