cinmethylin_CONF207_water

Title:	cinmethylin_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375148
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_CONF207_water
O	1.652957	1.164391	-0.634465
O	-0.346198	-0.509756	0.732284
C	2.624331	1.009557	0.403103
C	1.442763	-0.215673	-0.935663
C	1.011523	-0.772073	0.439583
C	1.898236	0.062775	1.377742
C	3.719794	0.193461	-0.301524
C	2.872448	-0.724612	-1.200974
C	3.024273	2.352198	0.995246
C	0.488215	-0.381928	-2.089277
C	4.108738	2.157485	2.050573
C	3.470130	3.367058	-0.052301
C	-1.242555	-1.536792	0.384698
C	-2.612483	-0.983875	0.103703
C	-3.642372	-1.877763	-0.226196
C	-2.874917	0.381282	0.137689
C	-4.904242	-1.372330	-0.520406
C	-3.387590	-3.354878	-0.272679
C	-4.142972	0.869804	-0.153826
C	-5.160995	-0.007726	-0.487681
H	1.213743	-1.845682	0.517177
H	1.278562	0.626211	2.079451
H	2.583908	-0.550097	1.961483
H	4.344829	-0.352734	0.404249
H	4.375917	0.833529	-0.893323
H	3.129051	-0.603729	-2.254439
H	2.979510	-1.783291	-0.961303
H	2.137782	2.756710	1.497691
H	0.364698	-1.437545	-2.331273
H	-0.496890	0.036592	-1.880822
H	0.880965	0.111920	-2.979390
H	3.809012	1.447782	2.822984
H	5.037784	1.795074	1.605998
H	4.332735	3.102579	2.547064
H	2.687519	3.586653	-0.778306
H	4.351052	3.028300	-0.600658
H	3.734854	4.309181	0.430372
H	-1.297237	-2.276677	1.196304
H	-0.898775	-2.087763	-0.498792
H	-2.089472	1.080349	0.389018
H	-5.698775	-2.060829	-0.782541
H	-3.046487	-3.737423	0.691836
H	-4.289812	-3.901061	-0.543525
H	-2.615440	-3.610095	-1.002100
H	-4.326932	1.936041	-0.124499
H	-6.149812	0.363307	-0.724113

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	1.428103
O1	C3	1.429716
O2	C5	1.413468
O2	C13	1.406796
C3	C7	1.537059
C3	C6	1.540627
C3	C9	1.520944
C4	C8	1.540587
C4	C10	1.506528
C4	C5	1.544944
C5	H21	1.095240
C5	C6	1.537327
C6	H23	1.089271
C6	H22	1.092635
C7	H24	1.089547
C7	H25	1.091059
C7	C8	1.539436
C8	H27	1.090736
C8	H26	1.090984
C9	H28	1.096334
C9	C12	1.525150
C9	C11	1.525678
C10	H30	1.090433
C10	H31	1.091073
C10	H29	1.090021
C11	H34	1.090817
C11	H32	1.090932
C11	H33	1.091840
C12	H37	1.091168
C12	H36	1.091548
C12	H35	1.089856
C13	C14	1.503788
C13	H39	1.096498
C13	H38	1.099602
C14	C16	1.390568
C14	C15	1.403047
C15	C18	1.499648
C15	C17	1.390805
C16	C19	1.389819
C16	H40	1.081104
C17	H41	1.083526
C17	C20	1.388934
C18	H42	1.092237
C18	H43	1.088888
C18	H44	1.092431
C19	H45	1.082387
C19	C20	1.384879
C20	H46	1.082278

Solvation input


CPCM Dielectric	-0.02622248Eh
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	-852.11115105	Eh
Nuclear Repulsion	1635.85357154	Eh
Electronic Energy	-2487.96472259	Eh
One Electron Energy	-4406.45631161	Eh
Two Electron Energy	1918.49158902	Eh
Potential Energy	-1700.17846195	Eh
Kinetic Energy	848.06731091	Eh
Virial Ratio	2.00476830
Dispersion correction	-0.022753831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55182	-14.64031	0.91150
y	0.62013	-2.28561	-1.66548
z	0.05496	0.00030	0.05525
μ [Debye]			4.82789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11115105	Eh
Final Single Point Energy	-852.13390488
CPCM Dielectric	-0.02622248	Eh
Nuclear Repulsion	1635.85357154	Eh
Dispersion correction	-0.022753831	Eh

Report data

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