iprovalicarb_CONF449_gas

Title:	iprovalicarb_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399079
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_CONF449_gas
O	2.292901	-1.840035	-1.444289
O	0.290188	3.002228	0.004294
O	0.293968	1.477315	-1.665161
N	0.912497	-1.185942	0.222964
N	1.808361	1.391137	0.023388
C	2.619793	0.360490	-0.590268
C	3.962213	0.256197	0.162121
C	1.915080	-0.995759	-0.657135
C	0.102443	-2.389470	0.257569
C	3.813510	-0.295924	1.578389
C	5.002444	-0.538100	-0.619086
C	-1.360091	-1.997695	0.319973
C	0.565661	-3.328895	1.363132
C	0.749597	1.927928	-0.644144
C	-2.216879	-2.406952	1.330545
C	-1.879319	-1.187446	-0.691370
C	-4.073016	-1.219939	0.329008
C	-3.553075	-2.021546	1.334258
C	-3.208676	-0.811519	-0.687320
C	-0.906722	3.624929	-0.491446
C	-5.512222	-0.795377	0.324999
C	-0.871693	5.060460	-0.007375
C	-2.129683	2.876001	0.005500
H	2.833792	0.627622	-1.629913
H	4.335455	1.285946	0.234247
H	0.272477	-2.894229	-0.696538
H	4.764461	-0.233477	2.107895
H	3.516045	-1.345179	1.567481
H	3.077614	0.246756	2.174480
H	4.734695	-1.589566	-0.701178
H	5.125266	-0.151317	-1.630870
H	5.969623	-0.473827	-0.119098
H	0.645761	-0.420333	0.819403
H	2.215092	1.940172	0.763591
H	-0.001927	-4.259791	1.357063
H	1.614069	-3.580602	1.209502
H	0.468903	-2.875769	2.351062
H	-1.857008	-3.037417	2.133237
H	-1.231231	-0.841445	-1.487846
H	-4.197535	-2.356905	2.138511
H	-3.584269	-0.189005	-1.491839
H	-0.888099	3.606807	-1.583850
H	-6.061152	-1.227810	1.160777
H	-5.606032	0.289645	0.396011
H	-6.015015	-1.101695	-0.593551
H	-0.876682	5.114074	1.082179
H	0.010741	5.584810	-0.373344
H	-1.750244	5.593387	-0.370774
H	-2.140073	1.842239	-0.337208
H	-3.035311	3.355885	-0.367640
H	-2.175785	2.878300	1.095684

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	1.214563
O2	C14	1.336282
O2	C20	1.437396
O3	C14	1.205457
N4	C9	1.451160
N4	H33	1.006501
N4	C8	1.347559
N5	H34	1.007358
N5	C6	1.448181
N5	C14	1.361883
C6	H24	1.094540
C6	C7	1.542419
C6	C8	1.529870
C7	C10	1.527339
C7	H25	1.097677
C7	C11	1.524229
C9	C13	1.522944
C9	H26	1.092709
C9	C12	1.515384
C10	H29	1.091499
C10	H27	1.090222
C10	H28	1.090661
C11	H30	1.088122
C11	H32	1.090667
C11	H31	1.090134
C12	C16	1.396036
C12	C15	1.386662
C13	H37	1.091188
C13	H36	1.089090
C13	H35	1.090303
C15	H38	1.082270
C15	C18	1.390673
C16	H39	1.083563
C16	C19	1.381495
C17	C21	1.500528
C17	C19	1.395282
C17	C18	1.386881
C18	H40	1.083798
C19	H41	1.084364
C20	H42	1.092713
C20	C23	1.517723
C20	C22	1.515355
C21	H44	1.091382
C21	H43	1.089425
C21	H45	1.091039
C22	H46	1.090884
C22	H47	1.089755
C22	H48	1.089918
C23	H49	1.089138
C23	H51	1.091161
C23	H50	1.090726

Total SCF energy

	Value	Units
Total Energy	-1038.13488134	Eh
Nuclear Repulsion	2065.85814493	Eh
Electronic Energy	-3103.99302627	Eh
One Electron Energy	-5516.65599531	Eh
Two Electron Energy	2412.66296905	Eh
Potential Energy	-2071.58850799	Eh
Kinetic Energy	1033.45362665	Eh
Virial Ratio	2.00452972
Dispersion correction	-0.026961923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17312	-0.53718	-0.36406
y	5.11614	-3.90309	1.21305
z	9.04638	-7.52057	1.52581
μ [Debye]			5.04028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13488134	Eh
Final Single Point Energy	-1038.16184326
Nuclear Repulsion	2065.85814493	Eh
Dispersion correction	-0.026961923	Eh

Report data

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