meptyl-dinocap_CONF210_gas

Title:	meptyl-dinocap_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422145
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_CONF210_gas
O	-0.320982	1.217546	1.722747
O	0.894958	3.554459	1.197527
O	1.652403	3.644488	-0.803673
O	4.535830	-0.023624	-1.977202
O	4.035329	-1.996059	-1.310449
O	-1.470353	1.978020	-0.049023
N	1.321051	3.050204	0.188575
N	3.867904	-0.802511	-1.345864
C	0.051105	-1.584938	1.725297
C	-0.469088	-2.739689	0.864863
C	-1.327665	-2.301328	-0.314422
C	-1.820749	-3.477358	-1.147338
C	0.907860	-0.625406	0.928908
C	-2.685203	-3.059393	-2.329480
C	0.832160	-2.097082	2.936628
C	-3.149246	-4.236409	-3.177925
C	0.682346	0.751096	0.940888
C	1.972879	-1.112251	0.183758
C	1.495181	1.598230	0.180588
C	2.761538	-0.257475	-0.561261
C	2.528382	1.102692	-0.587207
C	-4.011864	-3.813588	-4.358003
C	-1.364096	1.881974	1.137126
C	-2.270950	2.396420	2.165310
C	-3.357696	3.086553	1.822603
C	-4.325599	3.673916	2.783481
H	-0.820594	-1.044939	2.098454
H	-1.054672	-3.399497	1.512536
H	0.365334	-3.353271	0.507826
H	-0.764346	-1.617304	-0.956678
H	-2.183801	-1.725727	0.053684
H	-2.385221	-4.166767	-0.510035
H	-0.958685	-4.045988	-1.512976
H	-3.557654	-2.505901	-1.965769
H	-2.127140	-2.357170	-2.957917
H	1.715337	-2.662335	2.633603
H	1.164966	-1.277447	3.573270
H	0.209394	-2.758075	3.540424
H	-2.275627	-4.785939	-3.541474
H	-3.705564	-4.939317	-2.550305
H	2.178388	-2.173659	0.171264
H	3.139334	1.765705	-1.181918
H	-4.329280	-4.671556	-4.950862
H	-4.911140	-3.292995	-4.024846
H	-3.470342	-3.137602	-5.021576
H	-2.017277	2.217430	3.202809
H	-3.556503	3.246562	0.767490
H	-4.378069	4.756750	2.654172
H	-5.331359	3.292369	2.597290
H	-4.063308	3.464830	3.819011

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	1.354823
O1	C23	1.368394
O2	N7	1.205741
O3	N7	1.203131
O4	N8	1.204731
O5	N8	1.205754
O6	C23	1.194766
N7	C19	1.462400
N8	C20	1.461750
C9	C15	1.529595
C9	H27	1.091194
C9	C10	1.531142
C9	C13	1.512933
C10	H29	1.095545
C10	H28	1.094411
C10	C11	1.523164
C11	H31	1.095348
C11	C12	1.523131
C11	H30	1.094399
C12	H33	1.095530
C12	H32	1.095476
C12	C14	1.522969
C13	C17	1.394904
C13	C18	1.387996
C14	H35	1.095210
C14	H34	1.095358
C14	C16	1.523339
C15	H37	1.089897
C15	H36	1.091484
C15	H38	1.090559
C16	H40	1.094293
C16	H39	1.094240
C16	C22	1.521667
C17	C19	1.398711
C18	H41	1.081192
C18	C20	1.381187
C19	C21	1.379337
C20	C21	1.380250
C21	H42	1.080060
C22	H45	1.091115
C22	H44	1.091196
C22	H43	1.090112
C23	C24	1.464309
C24	H46	1.082955
C24	C25	1.332197
C25	H47	1.085537
C25	C26	1.484964
C26	H50	1.088502
C26	H48	1.091789
C26	H49	1.091695

Total SCF energy

	Value	Units
Total Energy	-1261.15998478	Eh
Nuclear Repulsion	2404.06433228	Eh
Electronic Energy	-3665.22431706	Eh
One Electron Energy	-6495.37142117	Eh
Two Electron Energy	2830.14710412	Eh
Potential Energy	-2517.20297362	Eh
Kinetic Energy	1256.04298885	Eh
Virial Ratio	2.00407390
Dispersion correction	-0.023417286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.25921	39.24115	-2.01806
y	-32.86933	32.13392	-0.73541
z	-1.97616	3.75665	1.78049
μ [Debye]			7.09135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15998478	Eh
Final Single Point Energy	-1261.18340206
Nuclear Repulsion	2404.06433228	Eh
Dispersion correction	-0.023417286	Eh

Report data

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