iprovalicarb_CONF257_gas

Title:	iprovalicarb_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399111
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_CONF257_gas
O	1.041915	-0.870092	1.055615
O	3.058773	3.249227	0.530839
O	0.987370	3.814243	-0.174980
N	-1.177250	-0.450897	1.170905
N	1.534644	1.666809	0.303392
C	0.240759	1.122433	-0.007676
C	0.052240	0.888208	-1.526438
C	0.085578	-0.165447	0.792531
C	-1.570177	-1.729167	1.742590
C	1.045568	-0.114106	-2.099770
C	-1.379348	0.504638	-1.887316
C	-1.952969	-2.700268	0.644228
C	-2.653933	-1.508896	2.788043
C	1.791677	2.986575	0.187349
C	-0.983917	-3.532809	0.092307
C	-3.236001	-2.746607	0.111759
C	-2.578073	-4.439700	-1.485180
C	-1.293009	-4.387333	-0.953389
C	-3.542010	-3.601525	-0.935981
C	3.488343	4.616625	0.502075
C	-2.918524	-5.392643	-2.593004
C	4.993984	4.584755	0.330122
C	3.065902	5.330796	1.773486
H	-0.518401	1.845286	0.308328
H	0.250541	1.865335	-1.976469
H	-0.685940	-2.120118	2.246861
H	0.978960	-0.123661	-3.188369
H	0.849794	-1.129155	-1.751346
H	2.073387	0.137943	-1.839901
H	-1.512037	0.532433	-2.969084
H	-1.635931	-0.504917	-1.561121
H	-2.107143	1.200965	-1.462698
H	-1.916383	0.150120	0.844159
H	2.248917	1.029410	0.619062
H	-2.975255	-2.459047	3.212292
H	-2.277070	-0.882297	3.595341
H	-3.537631	-1.017875	2.375898
H	0.026838	-3.502155	0.480482
H	-4.019578	-2.114487	0.511857
H	-0.518755	-5.025897	-1.362572
H	-4.550829	-3.617248	-1.331388
H	3.034414	5.115073	-0.358164
H	-2.092856	-5.503752	-3.295568
H	-3.144702	-6.385943	-2.200069
H	-3.790614	-5.060725	-3.155450
H	5.278295	4.067897	-0.586278
H	5.382689	5.601549	0.273971
H	5.480386	4.086168	1.169649
H	3.483282	4.840393	2.654361
H	1.981844	5.361972	1.870901
H	3.426087	6.360106	1.761116

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	1.216683
O2	C14	1.338844
O2	C20	1.433574
O3	C14	1.209639
N4	C9	1.454369
N4	H33	1.007126
N4	C8	1.348845
N5	C14	1.349561
N5	C6	1.437792
N5	H34	1.008023
C6	H24	1.094851
C6	C8	1.524155
C6	C7	1.548237
C7	H25	1.093905
C7	C10	1.523169
C7	C11	1.525386
C9	H26	1.090416
C9	C13	1.521847
C9	C12	1.515245
C10	H27	1.090677
C10	H29	1.089712
C10	H28	1.090895
C11	H31	1.091531
C11	H30	1.090230
C11	H32	1.093095
C12	C15	1.391691
C12	C16	1.389907
C13	H35	1.089046
C13	H36	1.089212
C13	H37	1.091736
C15	C18	1.385362
C15	H38	1.083164
C16	C19	1.386465
C16	H39	1.083350
C17	C21	1.500427
C17	C19	1.390443
C17	C18	1.391738
C18	H40	1.083819
C19	H41	1.083656
C20	C22	1.515763
C20	H42	1.092938
C20	C23	1.518217
C21	H45	1.089521
C21	H44	1.091879
C21	H43	1.089802
C22	H47	1.090007
C22	H46	1.089846
C22	H48	1.090863
C23	H51	1.090580
C23	H50	1.088873
C23	H49	1.091165

Total SCF energy

	Value	Units
Total Energy	-1038.13764984	Eh
Nuclear Repulsion	1988.80480994	Eh
Electronic Energy	-3026.94245978	Eh
One Electron Energy	-5362.60016344	Eh
Two Electron Energy	2335.65770365	Eh
Potential Energy	-2071.60298722	Eh
Kinetic Energy	1033.46533738	Eh
Virial Ratio	2.00452102
Dispersion correction	-0.025272118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44885	-0.35371	-0.80256
y	3.05686	-3.53463	-0.47777
z	-5.40641	5.31569	-0.09072
μ [Debye]			2.38523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13764984	Eh
Final Single Point Energy	-1038.16292196
Nuclear Repulsion	1988.80480994	Eh
Dispersion correction	-0.025272118	Eh

Report data

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