cinmethylin_CONF117_water

Title:	cinmethylin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375168
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_CONF117_water
O	2.624436	0.169834	-0.831617
O	-0.335333	-0.114896	-1.142630
C	2.502239	1.084580	0.261123
C	1.845424	-0.901720	-0.298348
C	0.498344	-0.203855	-0.000993
C	0.975288	1.200166	0.405256
C	3.020258	0.244194	1.443176
C	2.527393	-1.161348	1.056625
C	3.269751	2.370518	-0.005236
C	1.818872	-2.082371	-1.232747
C	2.909198	3.028956	-1.332802
C	3.075634	3.350873	1.147350
C	-1.350280	-1.088313	-1.196405
C	-2.535146	-0.772252	-0.314426
C	-3.482363	-1.772253	-0.050106
C	-2.719975	0.501601	0.213001
C	-4.583475	-1.463293	0.743162
C	-3.322432	-3.155662	-0.609801
C	-3.823123	0.794254	1.004638
C	-4.758609	-0.191937	1.273256
H	-0.031383	-0.711381	0.811675
H	0.564025	1.944306	-0.280224
H	0.664678	1.474664	1.412976
H	2.628311	0.588300	2.399681
H	4.110073	0.287143	1.498350
H	3.358577	-1.857337	0.931921
H	1.843547	-1.599736	1.784494
H	4.332232	2.102255	-0.041101
H	1.353556	-1.846817	-2.190383
H	2.832922	-2.436137	-1.427055
H	1.266463	-2.907656	-0.782260
H	1.867152	3.353080	-1.357802
H	3.525372	3.916137	-1.487619
H	3.075133	2.368668	-2.183831
H	3.354956	2.918215	2.109068
H	2.037438	3.681614	1.219251
H	3.690206	4.239957	0.999744
H	-0.958376	-2.081304	-0.948895
H	-1.676865	-1.144647	-2.239875
H	-1.999610	1.283054	0.008346
H	-5.315207	-2.235040	0.951547
H	-2.417901	-3.641655	-0.236916
H	-4.168155	-3.786562	-0.340231
H	-3.249719	-3.149313	-1.699270
H	-3.947486	1.791306	1.407189
H	-5.621000	0.023210	1.890971

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	1.430305
O1	C4	1.428098
O2	C5	1.416427
O2	C13	1.407320
C3	C9	1.521071
C3	C7	1.540078
C3	C6	1.538088
C4	C10	1.505903
C4	C8	1.538974
C4	C5	1.545982
C5	H21	1.094816
C5	C6	1.537462
C6	H23	1.089646
C6	H22	1.092138
C7	H24	1.089465
C7	H25	1.092056
C7	C8	1.538794
C8	H26	1.091246
C8	H27	1.090698
C9	C12	1.525527
C9	H28	1.096411
C9	C11	1.525113
C10	H31	1.090500
C10	H29	1.090445
C10	H30	1.091423
C11	H34	1.089846
C11	H32	1.091577
C11	H33	1.091205
C12	H35	1.090924
C12	H36	1.091975
C12	H37	1.090851
C13	H39	1.094834
C13	H38	1.095847
C13	C14	1.510526
C14	C15	1.402529
C14	C16	1.391058
C15	C17	1.391825
C15	C18	1.500885
C16	H40	1.082348
C16	C19	1.388982
C17	H41	1.083720
C17	C20	1.388531
C18	H43	1.089013
C18	H44	1.091911
C18	H42	1.092432
C19	H45	1.082417
C19	C20	1.385591
C20	H46	1.082395

Solvation input


CPCM Dielectric	-0.02564924Eh
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	-852.11184973	Eh
Nuclear Repulsion	1649.48938803	Eh
Electronic Energy	-2501.60123776	Eh
One Electron Energy	-4433.42593986	Eh
Two Electron Energy	1931.82470210	Eh
Potential Energy	-1700.17196576	Eh
Kinetic Energy	848.06011602	Eh
Virial Ratio	2.00477765
Dispersion correction	-0.023214824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62649	-10.92439	-0.29790
y	2.33970	-3.18143	-0.84174
z	1.97721	-0.76570	1.21151
μ [Debye]			3.82541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11184973	Eh
Final Single Point Energy	-852.13506456
CPCM Dielectric	-0.02564924	Eh
Nuclear Repulsion	1649.48938803	Eh
Dispersion correction	-0.023214824	Eh

Report data

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