meptyl-dinocap_CONF326_gas

Title:	meptyl-dinocap_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422112
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_CONF326_gas
O	-0.856502	1.568713	-1.027896
O	0.396272	3.516365	0.348449
O	1.345562	2.750004	2.109003
O	3.796261	-2.423686	-0.091932
O	4.419398	-0.860100	1.232193
O	-1.750479	1.426318	1.027882
N	0.928302	2.642012	0.985854
N	3.664481	-1.342717	0.427102
C	-0.408137	-0.927065	-2.350749
C	-1.801025	-1.290614	-1.810243
C	-1.802514	-2.002251	-0.460646
C	-1.128101	-3.371609	-0.463465
C	0.508485	-0.328720	-1.302910
C	-0.937015	-3.951291	0.936436
C	-0.497904	-0.083473	-3.622709
C	0.176276	-3.272465	1.728653
C	0.252167	0.883864	-0.658109
C	1.651189	-1.027832	-0.942757
C	1.126634	1.352365	0.325954
C	2.493079	-0.557205	0.048128
C	2.243053	0.630919	0.699808
C	0.331041	-3.837712	3.132645
C	-1.819306	1.834849	-0.093300
C	-2.891277	2.632733	-0.691178
C	-3.954550	2.981597	0.032096
C	-5.088562	3.798976	-0.468152
H	0.070965	-1.866515	-2.641516
H	-2.281499	-1.926243	-2.561198
H	-2.423541	-0.395114	-1.749494
H	-2.839623	-2.127893	-0.136880
H	-1.344375	-1.356623	0.292956
H	-0.148052	-3.324942	-0.949753
H	-1.725633	-4.057077	-1.072051
H	-1.878537	-3.883806	1.492500
H	-0.710480	-5.018688	0.858470
H	-1.053567	-0.629974	-4.385863
H	-1.008837	0.863167	-3.458562
H	0.491154	0.131788	-4.027213
H	1.119336	-3.385111	1.183977
H	-0.008742	-2.196502	1.793178
H	1.872322	-1.966546	-1.430866
H	2.897865	0.994297	1.478084
H	0.550348	-4.906348	3.108206
H	1.141427	-3.348551	3.673005
H	-0.581300	-3.702764	3.715793
H	-2.784040	2.936137	-1.725289
H	-4.004507	2.655293	1.066225
H	-5.194005	4.706584	0.129356
H	-4.967082	4.086432	-1.510883
H	-6.028485	3.252858	-0.366848

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	1.367951
O1	C17	1.354588
O2	N7	1.205750
O3	N7	1.203009
O4	N8	1.206340
O5	N8	1.204571
O6	C23	1.195276
N7	C19	1.462188
N8	C20	1.460422
C9	C15	1.528917
C9	C13	1.515315
C9	H27	1.093915
C9	C10	1.537677
C10	H29	1.092308
C10	H28	1.094903
C10	C11	1.525727
C11	H30	1.093712
C11	C12	1.526428
C11	H31	1.092997
C12	H33	1.094206
C12	C14	1.527176
C12	H32	1.095057
C13	C17	1.397078
C13	C18	1.387170
C14	H35	1.093953
C14	H34	1.095548
C14	C16	1.525723
C15	H38	1.090044
C15	H37	1.088175
C15	H36	1.090793
C16	H39	1.094862
C16	C22	1.521397
C16	H40	1.093660
C17	C19	1.397342
C18	H41	1.080895
C18	C20	1.382795
C19	C21	1.380812
C20	C21	1.377983
C21	H42	1.080063
C22	H44	1.089951
C22	H43	1.091181
C22	H45	1.091164
C23	C24	1.463967
C24	H46	1.083023
C24	C25	1.332434
C25	H47	1.085538
C25	C26	1.484702
C26	H50	1.091770
C26	H49	1.088428
C26	H48	1.091735

Total SCF energy

	Value	Units
Total Energy	-1261.15562698	Eh
Nuclear Repulsion	2525.36873897	Eh
Electronic Energy	-3786.52436595	Eh
One Electron Energy	-6737.99601138	Eh
Two Electron Energy	2951.47164543	Eh
Potential Energy	-2517.19303025	Eh
Kinetic Energy	1256.03740327	Eh
Virial Ratio	2.00407490
Dispersion correction	-0.028473692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55312	27.32487	-2.22826
y	-23.52097	23.54299	0.02202
z	-6.62249	4.96531	-1.65718
μ [Debye]			7.05863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15562698	Eh
Final Single Point Energy	-1261.18410068
Nuclear Repulsion	2525.36873897	Eh
Dispersion correction	-0.028473692	Eh

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