meptyldinocap_CONF525_water

Title:	meptyldinocap_CONF525_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237569
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF525_water
O	-0.526157	0.600892	-0.350464
O	1.873482	3.781417	-0.073894
O	0.297850	2.991387	-1.282021
O	5.309838	-1.298185	0.532874
O	5.670189	0.782954	0.227348
O	-0.751344	1.945401	1.428735
N	1.251145	2.865142	-0.551698
N	4.934050	-0.170082	0.322001
C	0.287520	-1.974086	0.267798
C	-0.142360	-2.468066	-1.127545
C	-1.460940	-3.238405	-1.131563
C	-2.672985	-2.356143	-0.853598
C	1.269939	-0.834237	0.137666
C	-3.995312	-3.109504	-0.915875
C	0.818920	-3.120480	1.119118
C	-5.219620	-2.222897	-0.702475
C	0.807688	0.452491	-0.150637
C	2.636456	-1.019013	0.277006
C	1.702622	1.518030	-0.243536
C	3.505174	0.054290	0.169453
C	3.060057	1.336227	-0.072560
C	-5.316228	-1.624284	0.694057
C	-1.259690	1.377572	0.498252
C	-2.660434	1.375806	0.098595
C	-3.577783	2.038722	0.807933
C	-5.019860	2.078327	0.475992
H	-0.591101	-1.579077	0.783604
H	0.659935	-3.095419	-1.527669
H	-0.236543	-1.626065	-1.818072
H	-1.426062	-4.060583	-0.409654
H	-1.581305	-3.708302	-2.112002
H	-2.692231	-1.541456	-1.586108
H	-2.569370	-1.880898	0.125879
H	-4.077628	-3.601757	-1.890006
H	-3.995629	-3.911749	-0.169735
H	1.163794	-2.775041	2.094297
H	0.028936	-3.849672	1.296428
H	1.639872	-3.652226	0.635154
H	-5.217864	-1.419234	-1.446115
H	-6.120261	-2.810800	-0.898199
H	3.022900	-2.006074	0.484409
H	3.741476	2.170668	-0.149088
H	-6.240949	-1.058913	0.817046
H	-5.306741	-2.404979	1.457743
H	-4.491788	-0.943436	0.911147
H	-2.933790	0.816204	-0.787334
H	-3.270659	2.589316	1.691348
H	-5.263071	1.495244	-0.410401
H	-5.609794	1.707249	1.316354
H	-5.337626	3.110802	0.315625

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	1.364412
O1	C17	1.356870
O2	N7	1.206300
O3	N7	1.207510
O4	N8	1.207601
O5	N8	1.207948
O6	C23	1.202765
N7	C19	1.453790
N8	C20	1.454407
C9	C10	1.541361
C9	C15	1.523598
C9	C13	1.510410
C9	H27	1.092732
C10	C11	1.527119
C10	H28	1.094234
C10	H29	1.093007
C11	C12	1.524698
C11	H30	1.094690
C11	H31	1.093870
C12	C14	1.523148
C12	H32	1.095745
C12	H33	1.093604
C13	C17	1.397306
C13	C18	1.385975
C14	C16	1.526611
C14	H35	1.095592
C14	H34	1.094541
C15	H38	1.091301
C15	H36	1.090523
C15	H37	1.089603
C16	C22	1.522489
C16	H39	1.094933
C16	H40	1.093203
C17	C19	1.394600
C18	C20	1.384997
C18	H41	1.080113
C19	C21	1.380187
C20	C21	1.378427
C21	H42	1.080037
C22	H44	1.092150
C22	H45	1.091047
C22	H43	1.090816
C23	C24	1.456644
C24	C25	1.335720
C24	H46	1.082935
C25	C26	1.480317
C25	H47	1.085311
C26	H50	1.092107
C26	H49	1.091755
C26	H48	1.088499

Solvation input


CPCM Dielectric	-0.03335660Eh
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	-1261.16162985	Eh
Nuclear Repulsion	2457.03878712	Eh
Electronic Energy	-3718.20041696	Eh
One Electron Energy	-6600.75891066	Eh
Two Electron Energy	2882.55849369	Eh
Potential Energy	-2517.17211296	Eh
Kinetic Energy	1256.01048311	Eh
Virial Ratio	2.00410120
Dispersion correction	-0.027290255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.76063	50.53277	-3.22785
y	-31.99405	29.82300	-2.17104
z	-0.90437	0.56495	-0.33942
μ [Debye]			9.92528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16162985	Eh
CPCM Dielectric	-0.0333566	Eh
Nuclear Repulsion	2457.03878712	Eh
Dispersion correction	-0.027290255	Eh

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