meptyl-dinocap_CONF94_gas

Title:	meptyl-dinocap_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422002
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_CONF94_gas
O	-0.583695	0.805088	1.176011
O	0.474934	3.279067	1.166832
O	1.693613	3.633636	-0.558641
O	5.151989	0.347834	-1.214290
O	4.709350	-1.715414	-0.850968
O	-1.311037	1.674148	-0.762549
N	1.190070	2.917306	0.266413
N	4.431142	-0.542274	-0.841071
C	0.066610	-1.915466	1.101886
C	0.062099	-3.180243	0.237391
C	-0.208428	-2.973575	-1.252574
C	-1.421226	-2.110966	-1.590555
C	0.995230	-0.836079	0.596268
C	-2.737727	-2.575141	-0.979626
C	0.418732	-2.252069	2.552955
C	-3.910623	-1.684650	-1.372903
C	0.631947	0.511503	0.650941
C	2.257194	-1.158857	0.119911
C	1.513138	1.493313	0.192902
C	3.112631	-0.170685	-0.330487
C	2.752501	1.161142	-0.315630
C	-5.212416	-2.077120	-0.690198
C	-1.523755	1.400009	0.381282
C	-2.769101	1.587059	1.128861
C	-3.851083	2.071879	0.520665
C	-5.167393	2.285662	1.173296
H	-0.949619	-1.518498	1.099203
H	-0.696796	-3.845513	0.658698
H	1.006319	-3.721852	0.356644
H	-0.325382	-3.959828	-1.710911
H	0.670216	-2.531387	-1.730420
H	-1.526638	-2.082120	-2.678978
H	-1.232368	-1.073401	-1.300938
H	-2.942417	-3.608076	-1.281915
H	-2.664087	-2.595276	0.113238
H	-0.263924	-3.006029	2.947231
H	1.432528	-2.648906	2.631159
H	0.353544	-1.374114	3.195487
H	-3.669138	-0.645610	-1.127980
H	-4.039087	-1.713268	-2.458783
H	2.571066	-2.192846	0.087699
H	3.420103	1.927042	-0.681993
H	-5.125044	-2.006244	0.395583
H	-6.036553	-1.431974	-0.996320
H	-5.495070	-3.103774	-0.928715
H	-2.780820	1.313884	2.176747
H	-3.778424	2.331317	-0.531074
H	-5.466074	3.332643	1.094877
H	-5.941353	1.705080	0.667150
H	-5.160915	2.007478	2.225513

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	C17	1.356347
O1	C23	1.367201
O2	N7	1.205423
O3	N7	1.203079
O4	N8	1.204660
O5	N8	1.205718
O6	C23	1.195304
N7	C19	1.462030
N8	C20	1.461932
C9	C15	1.530651
C9	C10	1.532003
C9	C13	1.510980
C9	H27	1.091014
C10	H29	1.095040
C10	C11	1.528363
C10	H28	1.093620
C11	H31	1.093564
C11	H30	1.093822
C11	C12	1.526173
C12	C14	1.523768
C12	H32	1.093896
C12	H33	1.093657
C13	C18	1.386959
C13	C17	1.396761
C14	H34	1.095551
C14	C16	1.524246
C14	H35	1.095527
C15	H38	1.089909
C15	H37	1.091503
C15	H36	1.090838
C16	H40	1.093827
C16	C22	1.521441
C16	H39	1.094489
C17	C19	1.396513
C18	C20	1.382431
C18	H41	1.081058
C19	C21	1.380204
C20	C21	1.379738
C21	H42	1.080054
C22	H44	1.090470
C22	H45	1.091239
C22	H43	1.091594
C23	C24	1.464496
C24	H46	1.082971
C24	C25	1.332531
C25	H47	1.085699
C25	C26	1.484689
C26	H49	1.091913
C26	H50	1.088388
C26	H48	1.091572

Total SCF energy

	Value	Units
Total Energy	-1261.15748516	Eh
Nuclear Repulsion	2500.51199985	Eh
Electronic Energy	-3761.66948500	Eh
One Electron Energy	-6688.02717306	Eh
Two Electron Energy	2926.35768806	Eh
Potential Energy	-2517.19415828	Eh
Kinetic Energy	1256.03667312	Eh
Virial Ratio	2.00407696
Dispersion correction	-0.027774370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.18402	43.79747	-2.38655
y	-28.78489	27.58343	-1.20145
z	1.87853	-0.81091	1.06762
μ [Debye]			7.31354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15748516	Eh
Final Single Point Energy	-1261.18525953
Nuclear Repulsion	2500.51199985	Eh
Dispersion correction	-0.027774370	Eh

Report data

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