meptyldinocap_CONF849_water

Title:	meptyldinocap_CONF849_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237386
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF849_water
O	-1.159837	0.680752	0.581602
O	-0.479902	3.085016	-0.337558
O	0.498040	2.769365	-2.212881
O	4.560006	-1.533968	-0.429350
O	4.636271	0.236873	-1.618482
O	-0.544754	1.585485	2.536606
N	0.234724	2.454327	-1.077580
N	4.068422	-0.524464	-0.872764
C	-0.030190	-1.781744	1.603996
C	-0.104146	-3.150180	0.905128
C	-0.574186	-3.115380	-0.545750
C	-1.997301	-2.601901	-0.750473
C	0.717582	-0.783944	0.751628
C	-2.309492	-2.261222	-2.206152
C	0.611442	-1.906868	2.984264
C	-1.640956	-0.977380	-2.689561
C	0.136642	0.392734	0.289178
C	2.024589	-1.056912	0.366042
C	0.842952	1.235616	-0.569527
C	2.704037	-0.202238	-0.481218
C	2.124168	0.945559	-0.984835
C	-1.941978	-0.665596	-4.147136
C	-1.421516	1.318514	1.758791
C	-2.850119	1.578362	1.886911
C	-3.346747	2.126746	2.998674
C	-4.782152	2.411407	3.223796
H	-1.050744	-1.428196	1.752258
H	-0.768959	-3.785180	1.497867
H	0.880342	-3.626930	0.947684
H	-0.506406	-4.127643	-0.953616
H	0.129223	-2.520881	-1.135904
H	-2.183415	-1.713109	-0.141275
H	-2.699126	-3.358585	-0.388620
H	-2.011744	-3.095100	-2.851835
H	-3.391764	-2.157319	-2.329014
H	0.042095	-2.604763	3.599132
H	1.634588	-2.281989	2.923331
H	0.633478	-0.948140	3.502168
H	-1.977465	-0.144903	-2.063973
H	-0.557041	-1.041012	-2.554602
H	2.503193	-1.957828	0.724938
H	2.652888	1.605229	-1.657242
H	-3.015041	-0.558581	-4.317094
H	-1.465506	0.263359	-4.463493
H	-1.583142	-1.459137	-4.805193
H	-3.492528	1.303950	1.059243
H	-2.672732	2.382353	3.810185
H	-5.402174	2.141196	2.371142
H	-5.138036	1.869674	4.102681
H	-4.925126	3.471478	3.442549

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	1.364181
O1	C17	1.359899
O2	N7	1.206686
O3	N7	1.207267
O4	N8	1.207215
O5	N8	1.207552
O6	C23	1.202074
N7	C19	1.453725
N8	C20	1.455570
C9	C10	1.538344
C9	C15	1.527248
C9	C13	1.510397
C9	H27	1.090187
C10	C11	1.525515
C10	H29	1.094677
C10	H28	1.093865
C11	C12	1.526705
C11	H31	1.093844
C11	H30	1.093446
C12	C14	1.527261
C12	H33	1.093648
C12	H32	1.093486
C13	C17	1.391374
C13	C18	1.389768
C14	C16	1.526065
C14	H34	1.095862
C14	H35	1.094168
C15	H37	1.091447
C15	H36	1.090539
C15	H38	1.089894
C16	C22	1.520641
C16	H39	1.094357
C16	H40	1.094137
C17	C19	1.395241
C18	C20	1.382015
C18	H41	1.081442
C19	C21	1.377726
C20	C21	1.381056
C21	H42	1.080204
C22	H43	1.091697
C22	H45	1.091563
C22	H44	1.090901
C23	C24	1.457684
C24	C25	1.335433
C24	H46	1.083063
C25	C26	1.480574
C25	H47	1.085441
C26	H49	1.092047
C26	H50	1.091808
C26	H48	1.088329

Solvation input


CPCM Dielectric	-0.03255475Eh
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	-1261.16136545	Eh
Nuclear Repulsion	2522.71263289	Eh
Electronic Energy	-3783.87399834	Eh
One Electron Energy	-6732.50644241	Eh
Two Electron Energy	2948.63244407	Eh
Potential Energy	-2517.17985247	Eh
Kinetic Energy	1256.01848703	Eh
Virial Ratio	2.00409459
Dispersion correction	-0.028197875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.32955	29.57447	-2.75508
y	-22.82466	21.27748	-1.54718
z	1.67086	-0.13113	1.53973
μ [Debye]			8.93434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16136545	Eh
CPCM Dielectric	-0.03255475	Eh
Nuclear Repulsion	2522.71263289	Eh
Dispersion correction	-0.028197875	Eh

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