meptyl-dinocap_CONF87_gas

Title:	meptyl-dinocap_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422012
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF87_gas
O	-0.946033	0.395301	0.653530
O	1.088524	3.404135	-1.043316
O	-0.766438	2.344307	-1.199015
O	4.920215	-1.361205	-0.348942
O	4.956745	0.541585	-1.330649
O	-0.564498	2.242225	1.872611
N	0.402242	2.425190	-0.911561
N	4.408241	-0.329053	-0.704142
C	0.294424	-2.009272	1.498088
C	0.116474	-3.262798	0.627483
C	-0.686176	-3.048253	-0.652530
C	-2.169615	-2.778921	-0.418174
C	1.003701	-0.920205	0.723148
C	-2.953855	-2.474293	-1.691662
C	1.033452	-2.338744	2.795040
C	-2.553833	-1.169951	-2.374658
C	0.360412	0.253266	0.327104
C	2.332244	-1.094911	0.360039
C	1.056108	1.218234	-0.408253
C	3.005817	-0.119508	-0.348991
C	2.385381	1.051513	-0.734993
C	-3.442495	-0.833039	-3.562809
C	-1.344372	1.468691	1.403683
C	-2.803224	1.473317	1.528996
C	-3.419622	2.441358	2.205447
C	-4.891122	2.554944	2.368337
H	-0.695309	-1.648785	1.778076
H	-0.367240	-4.033100	1.236764
H	1.104392	-3.661884	0.374716
H	-0.588164	-3.939347	-1.279483
H	-0.237413	-2.234734	-1.229334
H	-2.299207	-1.943535	0.275781
H	-2.608150	-3.651179	0.076876
H	-2.847531	-3.304419	-2.398727
H	-4.019380	-2.430399	-1.444407
H	2.017548	-2.773163	2.612201
H	1.170357	-1.451391	3.412726
H	0.464685	-3.065309	3.375878
H	-2.585050	-0.351635	-1.649098
H	-1.515471	-1.225918	-2.711620
H	2.851058	-2.000283	0.642304
H	2.916618	1.813214	-1.286502
H	-4.485866	-0.726765	-3.260731
H	-3.139602	0.102461	-4.032811
H	-3.401018	-1.613825	-4.324133
H	-3.358406	0.683356	1.037734
H	-2.814076	3.214669	2.667760
H	-5.427340	1.740016	1.885555
H	-5.160812	2.568497	3.425994
H	-5.246735	3.497467	1.947491

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	1.368784
O1	C17	1.354078
O2	N7	1.202778
O3	N7	1.206228
O4	N8	1.205663
O5	N8	1.204732
O6	C23	1.194342
N7	C19	1.462054
N8	C20	1.461792
C9	C15	1.528659
C9	C10	1.536537
C9	C13	1.513166
C9	H27	1.089915
C10	C11	1.526011
C10	H28	1.094791
C10	H29	1.095054
C11	H31	1.093574
C11	H30	1.093949
C11	C12	1.525796
C12	C14	1.526303
C12	H32	1.093726
C12	H33	1.094633
C13	C18	1.388307
C13	C17	1.395602
C14	H35	1.094717
C14	H34	1.095607
C14	C16	1.525716
C15	H37	1.089805
C15	H36	1.091144
C15	H38	1.090305
C16	H39	1.094099
C16	H40	1.093102
C16	C22	1.521490
C17	C19	1.398537
C18	C20	1.381244
C18	H41	1.080990
C19	C21	1.378957
C20	C21	1.380300
C21	H42	1.080076
C22	H43	1.091407
C22	H45	1.091312
C22	H44	1.089865
C23	C24	1.464232
C24	H46	1.083330
C24	C25	1.332155
C25	C26	1.484839
C25	H47	1.085555
C26	H48	1.088447
C26	H50	1.091752
C26	H49	1.091584

Total SCF energy

	Value	Units
Total Energy	-1261.15734061	Eh
Nuclear Repulsion	2497.98318604	Eh
Electronic Energy	-3759.14052665	Eh
One Electron Energy	-6683.07801056	Eh
Two Electron Energy	2923.93748391	Eh
Potential Energy	-2517.19445216	Eh
Kinetic Energy	1256.03711154	Eh
Virial Ratio	2.00407650
Dispersion correction	-0.026800118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.46762	36.22429	-2.24333
y	-25.21186	23.99059	-1.22127
z	1.03569	0.06633	1.10202
μ [Debye]			7.07081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15734061	Eh
Final Single Point Energy	-1261.18414073
Nuclear Repulsion	2497.98318604	Eh
Dispersion correction	-0.026800118	Eh

Report data

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