cinmethylin_CONF10_water

Title:	cinmethylin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375176
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_CONF10_water
O	2.304062	-0.004398	-0.947800
O	-0.017052	-1.744853	-0.593876
C	1.896623	0.962232	0.026506
C	2.272385	-1.164513	-0.116161
C	0.816443	-1.156510	0.382506
C	0.583466	0.358642	0.561288
C	2.967425	0.775485	1.111738
C	3.164112	-0.750538	1.072368
C	1.803761	2.353554	-0.581833
C	2.730760	-2.397363	-0.850839
C	0.898431	2.413546	-1.808815
C	1.344590	3.362050	0.466993
C	-1.262574	-2.205316	-0.108957
C	-2.218390	-1.108626	0.283259
C	-2.763254	-0.241832	-0.676516
C	-2.544559	-0.938956	1.623940
C	-3.622679	0.766670	-0.250943
C	-2.418435	-0.362248	-2.131827
C	-3.401510	0.072854	2.036631
C	-3.940004	0.931221	1.091685
H	0.723873	-1.708354	1.325503
H	-0.273181	0.689451	-0.024652
H	0.391748	0.634409	1.598264
H	2.646842	1.143556	2.085554
H	3.883705	1.305338	0.841945
H	4.203435	-1.018826	0.878212
H	2.869127	-1.248153	1.996867
H	2.816214	2.633669	-0.895959
H	2.143860	-2.596447	-1.746641
H	3.776576	-2.301661	-1.146005
H	2.653212	-3.268037	-0.198766
H	0.911031	3.418933	-2.233061
H	1.215201	1.727885	-2.594574
H	-0.140292	2.183923	-1.561120
H	2.001343	3.380498	1.337753
H	0.333293	3.143020	0.816038
H	1.331734	4.369335	0.048401
H	-1.110911	-2.872617	0.748801
H	-1.689460	-2.810986	-0.912093
H	-2.115493	-1.610403	2.358846
H	-4.049058	1.440273	-0.984964
H	-1.382277	-0.080206	-2.323825
H	-2.542774	-1.381487	-2.499939
H	-3.050337	0.286073	-2.736515
H	-3.641911	0.189183	3.085366
H	-4.608428	1.727237	1.393715

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	1.431661
O1	C4	1.427758
O2	C13	1.413682
O2	C5	1.412156
C3	C9	1.521340
C3	C7	1.535975
C3	C6	1.541004
C4	C5	1.538993
C4	C8	1.542450
C4	C10	1.506578
C5	H21	1.096515
C5	C6	1.543349
C6	H23	1.090010
C6	H22	1.089314
C7	C8	1.539150
C7	H24	1.089297
C7	H25	1.092292
C8	H26	1.090810
C8	H27	1.090566
C9	H28	1.096449
C9	C11	1.526010
C9	C12	1.525758
C10	H31	1.090544
C10	H30	1.090877
C10	H29	1.089288
C11	H33	1.089904
C11	H32	1.091305
C11	H34	1.092257
C12	H37	1.090875
C12	H35	1.090820
C12	H36	1.092029
C13	H38	1.097288
C13	C14	1.506701
C13	H39	1.092747
C14	C16	1.390180
C14	C15	1.403345
C15	C18	1.500443
C15	C17	1.391690
C16	C19	1.388682
C16	H40	1.083986
C17	H41	1.083664
C17	C20	1.389396
C18	H42	1.090887
C18	H43	1.090786
C18	H44	1.088700
C19	H45	1.082206
C19	C20	1.385530
C20	H46	1.082430

Solvation input


CPCM Dielectric	-0.02459933Eh
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	-852.11083822	Eh
Nuclear Repulsion	1707.55946523	Eh
Electronic Energy	-2559.67030344	Eh
One Electron Energy	-4550.00277626	Eh
Two Electron Energy	1990.33247282	Eh
Potential Energy	-1700.18544354	Eh
Kinetic Energy	848.07460532	Eh
Virial Ratio	2.00475929
Dispersion correction	-0.025617813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91681	-7.19741	-0.28060
y	6.93728	-6.90503	0.03224
z	-1.24497	2.65205	1.40708
μ [Debye]			3.64785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11083822	Eh
Final Single Point Energy	-852.13645603
CPCM Dielectric	-0.02459933	Eh
Nuclear Repulsion	1707.55946523	Eh
Dispersion correction	-0.025617813	Eh

Report data

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