cinmethylin_CONF113_water

Title:	cinmethylin_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375171
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_CONF113_water
O	2.028096	0.042943	-1.094350
O	-0.374209	-0.791911	0.430979
C	2.408217	1.071546	-0.174873
C	1.947637	-1.043316	-0.170228
C	0.938744	-0.515539	0.865481
C	1.279048	0.988557	0.868706
C	3.678916	0.487573	0.465688
C	3.336369	-1.013038	0.493671
C	2.529069	2.418768	-0.870482
C	1.597310	-2.338927	-0.855083
C	2.917807	3.500484	0.132804
C	3.498096	2.406782	-2.047364
C	-1.363914	-0.397089	1.360931
C	-2.711861	-0.755025	0.807736
C	-3.262075	-0.044545	-0.269852
C	-3.414054	-1.820363	1.360281
C	-4.505603	-0.436688	-0.757780
C	-2.547550	1.120378	-0.890930
C	-4.655216	-2.198512	0.866254
C	-5.200185	-1.503209	-0.201209
H	1.102880	-0.980302	1.846107
H	0.421660	1.581445	0.537262
H	1.576638	1.358214	1.849172
H	3.866281	0.903767	1.455096
H	4.562652	0.680983	-0.143759
H	4.045413	-1.595514	-0.096628
H	3.323221	-1.437767	1.497713
H	1.532968	2.664689	-1.257788
H	0.663253	-2.278727	-1.412375
H	2.387084	-2.632198	-1.547842
H	1.497275	-3.135448	-0.117190
H	2.946387	4.477761	-0.350952
H	2.210294	3.568962	0.960297
H	3.908164	3.318125	0.555115
H	4.521734	2.198482	-1.730809
H	3.504549	3.383051	-2.534631
H	3.224849	1.670688	-2.803344
H	-1.307827	0.680381	1.560872
H	-1.205762	-0.903763	2.321790
H	-2.980656	-2.362495	2.192500
H	-4.940219	0.107018	-1.588243
H	-2.319403	1.891835	-0.152463
H	-1.600143	0.825123	-1.342836
H	-3.155919	1.579614	-1.668656
H	-5.187547	-3.029196	1.310732
H	-6.166088	-1.784042	-0.600993

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	1.431067
O1	C4	1.428438
O2	C5	1.410326
O2	C13	1.414288
C3	C7	1.538187
C3	C9	1.521014
C3	C6	1.539794
C4	C10	1.506772
C4	C8	1.539563
C4	C5	1.539190
C5	C6	1.542116
C5	H21	1.097530
C6	H22	1.093840
C6	H23	1.089275
C7	H25	1.090790
C7	H24	1.089611
C7	C8	1.539466
C8	H27	1.090260
C8	H26	1.091089
C9	C11	1.525716
C9	C12	1.524535
C9	H28	1.096677
C10	H31	1.090385
C10	H30	1.090718
C10	H29	1.089340
C11	H32	1.090829
C11	H33	1.090875
C11	H34	1.091975
C12	H36	1.091133
C12	H35	1.091527
C12	H37	1.089956
C13	H38	1.097298
C13	H39	1.097716
C13	C14	1.500368
C14	C16	1.390441
C14	C15	1.403108
C15	C17	1.392197
C15	C18	1.501109
C16	C19	1.388360
C16	H40	1.083665
C17	H41	1.083594
C17	C20	1.389130
C18	H44	1.088976
C18	H43	1.090401
C18	H42	1.092030
C19	H45	1.082115
C19	C20	1.385610
C20	H46	1.082434

Solvation input


CPCM Dielectric	-0.02659344Eh
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	-852.11310051	Eh
Nuclear Repulsion	1643.03330355	Eh
Electronic Energy	-2495.14640406	Eh
One Electron Energy	-4420.94012759	Eh
Two Electron Energy	1925.79372352	Eh
Potential Energy	-1700.18360414	Eh
Kinetic Energy	848.07050363	Eh
Virial Ratio	2.00476682
Dispersion correction	-0.022921077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.38391	-14.89281	0.49109
y	10.25410	-9.70156	0.55255
z	-1.18747	2.65152	1.46405
μ [Debye]			4.16880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11310051	Eh
Final Single Point Energy	-852.13602159
CPCM Dielectric	-0.02659344	Eh
Nuclear Repulsion	1643.03330355	Eh
Dispersion correction	-0.022921077	Eh

Report data

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