meptyl-dinocap_CONF67_gas

Title:	meptyl-dinocap_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422053
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_CONF67_gas
O	-1.031674	0.443985	0.755703
O	0.966973	3.370337	-1.119642
O	-0.913506	2.345559	-1.144845
O	4.758148	-1.428732	-0.465724
O	4.773512	0.443290	-1.505263
O	-0.534042	2.295883	1.923786
N	0.271056	2.408770	-0.925311
N	4.242451	-0.401905	-0.830795
C	0.206597	-1.971436	1.582399
C	0.096089	-3.290262	0.801176
C	-0.569101	-3.178149	-0.567176
C	-2.042651	-2.783049	-0.525178
C	0.894783	-0.909355	0.753904
C	-2.640805	-2.495780	-1.900227
C	0.928279	-2.180676	2.913774
C	-2.112147	-1.220660	-2.551138
C	0.253187	0.266710	0.364748
C	2.204627	-1.111458	0.340190
C	0.928461	1.202213	-0.425891
C	2.859812	-0.163591	-0.420930
C	2.238396	1.006394	-0.809284
C	-2.797695	-0.908803	-3.873263
C	-1.358816	1.534441	1.515529
C	-2.806442	1.576282	1.730956
C	-3.354121	2.560000	2.442994
C	-4.808246	2.708669	2.703892
H	-0.802552	-1.632583	1.814771
H	-0.454583	-4.003131	1.423069
H	1.096543	-3.718320	0.678957
H	-0.481023	-4.142157	-1.076548
H	-0.005364	-2.472439	-1.183009
H	-2.186652	-1.898587	0.101160
H	-2.606451	-3.586895	-0.041610
H	-2.465434	-3.347965	-2.566067
H	-3.727735	-2.413574	-1.802016
H	0.392589	-2.910063	3.522195
H	1.943200	-2.557314	2.774614
H	0.993347	-1.253725	3.483278
H	-2.243592	-0.379669	-1.863751
H	-1.034824	-1.302330	-2.719921
H	2.721284	-2.018574	0.621622
H	2.754704	1.745925	-1.403467
H	-3.873401	-0.780685	-3.741275
H	-2.410555	0.008756	-4.316023
H	-2.650440	-1.712372	-4.596736
H	-3.410772	0.799135	1.279231
H	-2.701055	3.317768	2.864509
H	-5.168775	3.660264	2.308991
H	-5.395545	1.907936	2.258491
H	-5.005442	2.726411	3.777235

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	1.368741
O1	C17	1.354673
O2	N7	1.202778
O3	N7	1.206390
O4	N8	1.205651
O5	N8	1.204694
O6	C23	1.194454
N7	C19	1.461979
N8	C20	1.461668
C9	C15	1.528779
C9	C10	1.536823
C9	C13	1.512620
C9	H27	1.089587
C10	C11	1.525593
C10	H28	1.094611
C10	H29	1.095025
C11	H31	1.093195
C11	H30	1.093860
C11	C12	1.526177
C12	C14	1.526785
C12	H32	1.093302
C12	H33	1.094476
C13	C18	1.388415
C13	C17	1.395069
C14	H35	1.094450
C14	H34	1.095590
C14	C16	1.526137
C15	H38	1.089865
C15	H37	1.091461
C15	H36	1.090479
C16	H39	1.094095
C16	H40	1.093518
C16	C22	1.521593
C17	C19	1.398668
C18	C20	1.380950
C18	H41	1.081202
C19	C21	1.378864
C20	C21	1.380522
C21	H42	1.080062
C22	H43	1.091320
C22	H45	1.091247
C22	H44	1.089875
C23	C24	1.464165
C24	H46	1.083156
C24	C25	1.332160
C25	C26	1.484806
C25	H47	1.085533
C26	H49	1.088336
C26	H48	1.091541
C26	H50	1.091451

Total SCF energy

	Value	Units
Total Energy	-1261.15723381	Eh
Nuclear Repulsion	2503.89654551	Eh
Electronic Energy	-3765.05377932	Eh
One Electron Energy	-6694.93808670	Eh
Two Electron Energy	2929.88430737	Eh
Potential Energy	-2517.19626710	Eh
Kinetic Energy	1256.03903329	Eh
Virial Ratio	2.00407487
Dispersion correction	-0.026920553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04227	32.83009	-2.21218
y	-24.79919	23.64049	-1.15870
z	1.39915	-0.14143	1.25772
μ [Debye]			7.10712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15723381	Eh
Final Single Point Energy	-1261.18415436
Nuclear Repulsion	2503.89654551	Eh
Dispersion correction	-0.026920553	Eh

Report data

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