cinmethylin_CONF142_water

Title:	cinmethylin_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375158
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_CONF142_water
O	2.305901	0.117371	-1.034685
O	-0.356180	-0.662388	0.071652
C	2.546541	1.129146	-0.052748
C	2.032858	-0.970801	-0.153098
C	0.879896	-0.419660	0.706244
C	1.247112	1.076166	0.773086
C	3.664529	0.501622	0.799794
C	3.286218	-0.989551	0.740988
C	2.835917	2.471515	-0.707397
C	1.765345	-2.250140	-0.902313
C	3.062623	3.542553	0.354690
C	4.009614	2.426149	-1.680618
C	-1.457726	-0.333811	0.877392
C	-2.748093	-0.718495	0.209068
C	-3.949932	-0.500846	0.900483
C	-2.781105	-1.279874	-1.062914
C	-5.149479	-0.853994	0.291417
C	-3.949595	0.098735	2.275817
C	-3.988577	-1.628804	-1.656202
C	-5.177405	-1.415708	-0.978482
H	0.874147	-0.891076	1.696641
H	0.472186	1.684853	0.298605
H	1.376051	1.440386	1.791453
H	3.678109	0.901213	1.813317
H	4.649350	0.678154	0.365872
H	4.071540	-1.582749	0.269907
H	3.089252	-1.429257	1.718881
H	1.938780	2.747716	-1.274179
H	1.515952	-3.046956	-0.201726
H	0.941970	-2.158183	-1.609887
H	2.651515	-2.564656	-1.453679
H	2.210620	3.640048	1.028828
H	3.944885	3.325366	0.960360
H	3.220406	4.515952	-0.111884
H	4.950248	2.202645	-1.174656
H	4.129838	3.395438	-2.165805
H	3.870554	1.685811	-2.467676
H	-1.473228	0.741974	1.104938
H	-1.381765	-0.844998	1.848824
H	-1.862299	-1.452918	-1.606672
H	-6.078397	-0.685922	0.823617
H	-3.493386	1.091048	2.286860
H	-4.963491	0.198012	2.660540
H	-3.386856	-0.513333	2.984333
H	-3.993985	-2.065315	-2.646608
H	-6.123266	-1.683197	-1.431610

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	1.430313
O1	C4	1.426838
O2	C13	1.403775
O2	C5	1.410499
C3	C9	1.521269
C3	C7	1.539647
C3	C6	1.540560
C4	C10	1.506517
C4	C8	1.539692
C4	C5	1.539983
C5	C6	1.541691
C5	H21	1.096883
C6	H23	1.089198
C6	H22	1.093683
C7	H24	1.089535
C7	H25	1.090561
C7	C8	1.539537
C8	H26	1.091115
C8	H27	1.090143
C9	C11	1.525302
C9	C12	1.525379
C9	H28	1.096533
C10	H29	1.089924
C10	H31	1.090056
C10	H30	1.089524
C11	H34	1.090914
C11	H32	1.090815
C11	H33	1.091967
C12	H36	1.090588
C12	H35	1.091212
C12	H37	1.089449
C13	H38	1.099696
C13	C14	1.503225
C13	H39	1.100346
C14	C16	1.390746
C14	C15	1.403511
C15	C18	1.500347
C15	C17	1.390895
C16	C19	1.389867
C16	H40	1.081583
C17	H41	1.083685
C17	C20	1.388865
C18	H42	1.092215
C18	H43	1.088969
C18	H44	1.092381
C19	H45	1.082347
C19	C20	1.384928
C20	H46	1.082372

Solvation input


CPCM Dielectric	-0.02596569Eh
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	-852.11292281	Eh
Nuclear Repulsion	1620.42783842	Eh
Electronic Energy	-2472.54076123	Eh
One Electron Energy	-4375.47987814	Eh
Two Electron Energy	1902.93911691	Eh
Potential Energy	-1700.17226711	Eh
Kinetic Energy	848.05934430	Eh
Virial Ratio	2.00477983
Dispersion correction	-0.021908716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97255	-13.69472	0.27784
y	8.80800	-8.36423	0.44378
z	5.24496	-3.34215	1.90281
μ [Debye]			5.01630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11292281	Eh
Final Single Point Energy	-852.13483153
CPCM Dielectric	-0.02596569	Eh
Nuclear Repulsion	1620.42783842	Eh
Dispersion correction	-0.021908716	Eh

Report data

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