meptyldinocap_CONF360_water

Title:	meptyldinocap_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237698
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF360_water
O	-0.464937	1.331644	1.756791
O	1.044416	3.539222	1.389181
O	1.630317	3.696611	-0.660081
O	4.175182	-0.170021	-2.119525
O	3.473960	-2.114479	-1.587257
O	-1.488849	2.375144	0.057469
N	1.336912	3.058639	0.320391
N	3.427979	-0.909484	-1.524919
C	-0.392683	-1.497642	1.574891
C	-1.044521	-2.522048	0.641868
C	-1.864249	-1.895947	-0.479079
C	-2.540520	-2.917314	-1.388774
C	0.549110	-0.581893	0.826307
C	-1.567921	-3.769454	-2.197134
C	0.353194	-2.183068	2.719194
C	-2.263903	-4.701781	-3.179975
C	0.475141	0.804548	0.929227
C	1.544480	-1.126628	0.024481
C	1.364965	1.608974	0.210030
C	2.406993	-0.309632	-0.680402
C	2.328020	1.067135	-0.612349
C	-1.287850	-5.555577	-3.975056
C	-1.422343	2.158627	1.238762
C	-2.265394	2.689385	2.300247
C	-3.202078	3.602738	2.028907
C	-4.084789	4.226223	3.040303
H	-1.194404	-0.899901	2.010875
H	-1.694784	-3.157003	1.250910
H	-0.279324	-3.189254	0.234299
H	-1.231140	-1.243725	-1.090218
H	-2.627174	-1.247845	-0.036570
H	-3.202615	-2.386235	-2.079505
H	-3.187252	-3.568949	-0.791185
H	-0.882785	-3.112564	-2.745126
H	-0.941755	-4.366380	-1.526674
H	0.786276	-1.457479	3.408115
H	-0.329914	-2.815873	3.286810
H	1.161110	-2.816827	2.348324
H	-2.957261	-5.350308	-2.635751
H	-2.877586	-4.111567	-3.867248
H	1.632069	-2.201696	-0.053567
H	3.005773	1.703673	-1.161895
H	-1.805587	-6.212230	-4.675532
H	-0.599582	-4.936262	-4.553661
H	-0.686409	-6.186426	-3.317624
H	-2.091778	2.341576	3.310977
H	-3.338697	3.932722	1.003942
H	-3.928438	5.307172	3.054386
H	-5.131928	4.075382	2.770125
H	-3.918536	3.835316	4.042181

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	C23	1.367070
O1	C17	1.358837
O2	N7	1.207819
O3	N7	1.205993
O4	N8	1.207756
O5	N8	1.207482
O6	C23	1.202812
N7	C19	1.454130
N8	C20	1.454457
C9	C10	1.531285
C9	C15	1.528257
C9	C13	1.511935
C9	H27	1.090932
C10	C11	1.523312
C10	H28	1.094048
C10	H29	1.093985
C11	C12	1.525804
C11	H30	1.095313
C11	H31	1.094488
C12	C14	1.524971
C12	H33	1.095447
C12	H32	1.094314
C13	C17	1.392222
C13	C18	1.389396
C14	C16	1.523024
C14	H34	1.095998
C14	H35	1.094496
C15	H38	1.091752
C15	H37	1.090535
C15	H36	1.090253
C16	C22	1.521118
C16	H39	1.094309
C16	H40	1.094214
C17	C19	1.398618
C18	C20	1.381402
C18	H41	1.081450
C19	C21	1.377451
C20	C21	1.380708
C21	H42	1.080060
C22	H44	1.091809
C22	H45	1.091750
C22	H43	1.090831
C23	C24	1.455744
C24	C25	1.336120
C24	H46	1.082908
C25	C26	1.480147
C25	H47	1.085407
C26	H48	1.092289
C26	H49	1.091902
C26	H50	1.088213

Solvation input


CPCM Dielectric	-0.03341728Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.16260472	Eh
Nuclear Repulsion	2419.75368766	Eh
Electronic Energy	-3680.91629238	Eh
One Electron Energy	-6526.83137455	Eh
Two Electron Energy	2845.91508217	Eh
Potential Energy	-2517.17495469	Eh
Kinetic Energy	1256.01234997	Eh
Virial Ratio	2.00410048
Dispersion correction	-0.024079349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48028	31.95797	-2.52232
y	-35.52776	34.51827	-1.00948
z	-1.66184	4.16370	2.50186
μ [Debye]			9.38761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16260472	Eh
CPCM Dielectric	-0.03341728	Eh
Nuclear Repulsion	2419.75368766	Eh
Dispersion correction	-0.024079349	Eh

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