iprovalicarb_CONF34_gas

Title:	iprovalicarb_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399103
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_CONF34_gas
O	1.784187	-2.060820	-1.678675
O	0.170480	2.710205	-0.546600
O	0.851979	1.353502	1.117388
N	1.044322	-1.446629	0.375323
N	1.695683	1.182477	-0.993252
C	2.571242	0.033695	-0.818861
C	3.610359	0.187677	0.302043
C	1.760580	-1.271541	-0.754718
C	0.055761	-2.499382	0.536607
C	4.507346	-1.046150	0.339250
C	4.440484	1.448619	0.091812
C	-1.333339	-1.925083	0.328952
C	0.258863	-3.201660	1.870897
C	0.896740	1.712912	-0.041194
C	-2.205418	-1.651936	1.372751
C	-1.746047	-1.611503	-0.966026
C	-3.864369	-0.773165	-0.154471
C	-3.451673	-1.085174	1.133074
C	-2.986651	-1.048795	-1.201895
C	-0.847273	3.292092	0.287228
C	-5.200974	-0.144856	-0.419385
C	-2.082957	2.410364	0.295686
C	-1.120034	4.669928	-0.281026
H	3.128324	-0.039969	-1.755430
H	3.104251	0.270963	1.265411
H	0.243711	-3.221519	-0.258912
H	5.274301	-0.933981	1.106003
H	5.015536	-1.198984	-0.615256
H	3.951345	-1.955541	0.567829
H	4.976799	1.414325	-0.859806
H	3.831639	2.351786	0.100119
H	5.185178	1.550664	0.881932
H	0.980627	-0.662760	1.012942
H	1.555690	1.509325	-1.933503
H	-0.482722	-3.986497	2.018928
H	1.247108	-3.658467	1.899801
H	0.192220	-2.512010	2.714005
H	-1.928571	-1.883309	2.393410
H	-1.085068	-1.822441	-1.798693
H	-4.111854	-0.886106	1.969118
H	-3.283658	-0.825494	-2.220307
H	-0.459897	3.386979	1.304434
H	-5.095617	0.905726	-0.698413
H	-5.723600	-0.643685	-1.236233
H	-5.845667	-0.185671	0.457800
H	-2.485797	2.290017	-0.711460
H	-1.877982	1.420436	0.701239
H	-2.857600	2.864669	0.914829
H	-0.222414	5.288066	-0.281555
H	-1.872331	5.175311	0.324403
H	-1.498323	4.611861	-1.302613

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	1.215407
O2	C14	1.333222
O2	C20	1.438639
O3	C14	1.213875
N4	C9	1.453119
N4	C8	1.349324
N4	H33	1.012455
N5	C6	1.454894
N5	C14	1.351327
N5	H34	1.005236
C6	H24	1.092213
C6	C7	1.536197
C6	C8	1.537832
C7	C11	1.524231
C7	H25	1.091403
C7	C10	1.525877
C9	H26	1.090714
C9	C13	1.521438
C9	C12	1.517412
C10	H29	1.090127
C10	H28	1.092107
C10	H27	1.090281
C11	H31	1.089253
C11	H32	1.090537
C11	H30	1.092880
C12	C15	1.387317
C12	C16	1.394858
C13	H37	1.091279
C13	H36	1.089099
C13	H35	1.089876
C15	H38	1.082554
C15	C18	1.389898
C16	C19	1.382524
C16	H39	1.083846
C17	C19	1.394080
C17	C18	1.387602
C17	C21	1.500488
C18	H40	1.083714
C19	H41	1.084085
C20	H42	1.092599
C20	C22	1.518035
C20	C23	1.515171
C21	H45	1.089380
C21	H43	1.092099
C21	H44	1.090509
C22	H47	1.089241
C22	H48	1.090781
C22	H46	1.091378
C23	H51	1.090924
C23	H49	1.089870
C23	H50	1.089911

Total SCF energy

	Value	Units
Total Energy	-1038.13592651	Eh
Nuclear Repulsion	2104.53742860	Eh
Electronic Energy	-3142.67335511	Eh
One Electron Energy	-5594.11121862	Eh
Two Electron Energy	2451.43786351	Eh
Potential Energy	-2071.59652760	Eh
Kinetic Energy	1033.46060109	Eh
Virial Ratio	2.00452395
Dispersion correction	-0.028396328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26080	-0.29347	-0.55427
y	7.54678	-6.45277	1.09401
z	5.35019	-5.02462	0.32557
μ [Debye]			3.22526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13592651	Eh
Final Single Point Energy	-1038.16432284
Nuclear Repulsion	2104.5374286	Eh
Dispersion correction	-0.028396328	Eh

Report data

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