meptyl-dinocap_CONF1485_gas

Title:	meptyl-dinocap_CONF1485_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422182
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_CONF1485_gas
O	-0.339930	1.126264	1.385593
O	0.892270	3.514170	1.358150
O	2.043830	3.826680	-0.420027
O	5.157729	0.309589	-1.430345
O	4.581232	-1.724233	-1.089142
O	-1.134354	2.086776	-0.481488
N	1.528997	3.125261	0.410950
N	4.399398	-0.533980	-1.024599
C	0.060810	-1.626290	1.157554
C	-0.933596	-1.915658	0.020755
C	-2.123239	-2.766549	0.451630
C	-3.204747	-2.900065	-0.617725
C	1.076011	-0.611850	0.680817
C	-2.763352	-3.671419	-1.856628
C	0.712543	-2.902893	1.683945
C	-3.856296	-3.835540	-2.910219
C	0.813859	0.757441	0.778300
C	2.266012	-1.013050	0.093496
C	1.733620	1.683340	0.280609
C	3.156748	-0.078849	-0.403506
C	2.903851	1.274296	-0.327653
C	-5.035651	-4.687488	-2.459481
C	-1.263456	1.850443	0.682794
C	-2.372067	2.235836	1.558282
C	-3.390444	2.949900	1.080993
C	-4.551422	3.410938	1.883850
H	-0.496496	-1.182287	1.986156
H	-0.389753	-2.399531	-0.796671
H	-1.306693	-0.972015	-0.389299
H	-2.566701	-2.321003	1.348231
H	-1.788878	-3.766605	0.743787
H	-3.547738	-1.902652	-0.914356
H	-4.069706	-3.393999	-0.167439
H	-1.910671	-3.167094	-2.319476
H	-2.401216	-4.661077	-1.555202
H	1.510090	-2.682971	2.394064
H	-0.020688	-3.518819	2.201976
H	1.131730	-3.514472	0.882682
H	-4.213219	-2.847906	-3.217852
H	-3.415284	-4.284745	-3.803635
H	2.499378	-2.064691	0.012628
H	3.600663	1.999095	-0.721946
H	-5.745838	-4.837462	-3.272808
H	-4.704796	-5.673411	-2.127563
H	-5.584047	-4.230625	-1.635348
H	-2.325923	1.939724	2.598839
H	-3.379653	3.227356	0.031590
H	-4.500230	3.078741	2.919045
H	-4.607317	4.501206	1.875511
H	-5.486517	3.051449	1.450439

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	1.367941
O1	C17	1.355014
O2	N7	1.205761
O3	N7	1.203148
O4	N8	1.204701
O5	N8	1.205791
O6	C23	1.195020
N7	C19	1.462189
N8	C20	1.461875
C9	C15	1.526944
C9	H27	1.092845
C9	C10	1.537820
C9	C13	1.512283
C10	H28	1.094570
C10	H29	1.094444
C10	C11	1.524769
C11	H30	1.095017
C11	C12	1.526763
C11	H31	1.094196
C12	C14	1.524696
C12	H33	1.093107
C12	H32	1.095658
C13	C18	1.386366
C13	C17	1.397564
C14	H35	1.096094
C14	C16	1.526930
C14	H34	1.093452
C15	H38	1.091682
C15	H36	1.090282
C15	H37	1.088737
C16	H39	1.094282
C16	H40	1.092918
C16	C22	1.523108
C17	C19	1.396763
C18	H41	1.080254
C18	C20	1.383168
C19	C21	1.380848
C20	C21	1.378663
C21	H42	1.079976
C22	H43	1.090119
C22	H44	1.091640
C22	H45	1.090256
C23	C24	1.464249
C24	H46	1.082853
C24	C25	1.332210
C25	H47	1.085516
C25	C26	1.484926
C26	H50	1.091549
C26	H48	1.088395
C26	H49	1.091732

Total SCF energy

	Value	Units
Total Energy	-1261.15745549	Eh
Nuclear Repulsion	2396.51983483	Eh
Electronic Energy	-3657.67729032	Eh
One Electron Energy	-6480.17918653	Eh
Two Electron Energy	2822.50189621	Eh
Potential Energy	-2517.19006665	Eh
Kinetic Energy	1256.03261116	Eh
Virial Ratio	2.00408018
Dispersion correction	-0.023772227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.61322	48.21774	-2.39548
y	-37.04170	36.07716	-0.96454
z	-2.30130	3.57459	1.27329
μ [Debye]			7.31840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15745549	Eh
Final Single Point Energy	-1261.18122772
Nuclear Repulsion	2396.51983483	Eh
Dispersion correction	-0.023772227	Eh

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