iprovalicarb_CONF304_gas

Title:	iprovalicarb_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF304_gas
O	1.657577	-1.015181	-0.060883
O	3.335218	3.099908	0.031354
O	1.343860	3.506720	1.012668
N	-0.427136	-1.060350	0.816115
N	1.691091	1.658381	-0.269040
C	0.417137	1.046992	-0.014212
C	-0.585639	1.246618	-1.175045
C	0.632287	-0.443368	0.252580
C	-0.530175	-2.496533	1.014787
C	-0.898235	2.724742	-1.373995
C	-0.096372	0.618062	-2.474754
C	-1.834599	-2.974055	0.408109
C	-0.328696	-2.860637	2.478609
C	2.061755	2.816757	0.327848
C	-2.875641	-3.505071	1.153467
C	-2.015985	-2.846867	-0.969498
C	-4.243665	-3.771437	-0.826300
C	-4.062521	-3.896322	0.542951
C	-3.194126	-3.237127	-1.574281
C	3.902631	4.295489	0.584493
C	-5.514275	-4.205610	-1.495551
C	5.052836	4.679041	-0.325624
C	4.351193	4.057595	2.015046
H	-0.008602	1.512473	0.880355
H	-1.516320	0.744593	-0.886160
H	0.290354	-2.936572	0.444295
H	-1.227592	3.201916	-0.451358
H	-1.686548	2.847678	-2.117797
H	-0.023671	3.268845	-1.731146
H	0.837138	1.076820	-2.803688
H	0.073768	-0.455719	-2.388258
H	-0.829991	0.768534	-3.267384
H	-1.233934	-0.508860	1.059136
H	2.406512	1.064202	-0.660035
H	-0.387057	-3.938880	2.628070
H	0.655989	-2.530111	2.805210
H	-1.069828	-2.386838	3.124333
H	-2.778522	-3.625139	2.224668
H	-1.217062	-2.435071	-1.575754
H	-4.859258	-4.307295	1.151372
H	-3.302697	-3.128689	-2.647211
H	3.148201	5.086191	0.571174
H	-5.935291	-3.407372	-2.108167
H	-5.342368	-5.059337	-2.153278
H	-6.271748	-4.498997	-0.770062
H	5.822697	3.906417	-0.341730
H	4.713369	4.845280	-1.347790
H	5.512725	5.601820	0.027962
H	3.511822	3.798754	2.658361
H	4.809062	4.961994	2.417262
H	5.091099	3.257243	2.064898

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	C8	1.215092
O2	C20	1.434341
O2	C14	1.337831
O3	C14	1.208470
N4	C9	1.453516
N4	H33	1.007037
N4	C8	1.349302
N5	C6	1.435860
N5	H34	1.008837
N5	C14	1.354807
C6	C8	1.529261
C6	H24	1.094612
C6	C7	1.546914
C7	H25	1.096198
C7	C10	1.523860
C7	C11	1.524371
C9	C13	1.521821
C9	C12	1.515786
C9	H26	1.091954
C10	H28	1.090776
C10	H27	1.089693
C10	H29	1.090168
C11	H30	1.090916
C11	H31	1.090612
C11	H32	1.090459
C12	C16	1.395306
C12	C15	1.386111
C13	H36	1.088816
C13	H37	1.091202
C13	H35	1.090116
C15	H38	1.082275
C15	C18	1.390860
C16	H39	1.084159
C16	C19	1.380609
C17	C19	1.395168
C17	C21	1.500284
C17	C18	1.386816
C18	H40	1.083450
C19	H41	1.083847
C20	C23	1.517987
C20	C22	1.516046
C20	H42	1.092955
C21	H45	1.089117
C21	H43	1.090751
C21	H44	1.091332
C22	H48	1.089973
C22	H46	1.090822
C22	H47	1.089815
C23	H50	1.090577
C23	H51	1.091105
C23	H49	1.088759

Total SCF energy

	Value	Units
Total Energy	-1038.13773296	Eh
Nuclear Repulsion	1964.86718216	Eh
Electronic Energy	-3003.00491512	Eh
One Electron Energy	-5314.55384154	Eh
Two Electron Energy	2311.54892642	Eh
Potential Energy	-2071.59787367	Eh
Kinetic Energy	1033.46014070	Eh
Virial Ratio	2.00452615
Dispersion correction	-0.024292228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74930	-0.21061	-0.95991
y	6.43568	-6.89530	-0.45962
z	-3.20300	3.14348	-0.05952
μ [Debye]			2.70940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13773296	Eh
Final Single Point Energy	-1038.16202519
Nuclear Repulsion	1964.86718216	Eh
Dispersion correction	-0.024292228	Eh

Report data

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