iprovalicarb_CONF362_gas

Title:	iprovalicarb_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399095
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_CONF362_gas
O	2.086193	-2.355313	-1.126335
O	0.352922	2.701637	-0.026938
O	0.183719	1.167790	-1.680534
N	0.913521	-1.341107	0.527422
N	1.876802	1.103343	-0.173422
C	2.525420	-0.039914	-0.768291
C	4.002400	-0.128710	-0.355533
C	1.810790	-1.366002	-0.478948
C	-0.026020	-2.412873	0.802342
C	4.794641	1.067626	-0.873495
C	4.197224	-0.313792	1.147374
C	-1.429303	-1.903156	0.534439
C	0.196061	-2.981731	2.196256
C	0.747793	1.629644	-0.721012
C	-1.791254	-1.610665	-0.778410
C	-2.357629	-1.657656	1.537672
C	-3.977384	-0.857770	-0.072312
C	-3.042936	-1.102916	-1.075648
C	-3.610935	-1.140376	1.237670
C	-0.925043	3.274352	-0.354707
C	-5.341331	-0.322513	-0.396417
C	-0.902203	4.688901	0.188103
C	-2.045590	2.441031	0.242157
H	2.491429	0.061082	-1.856884
H	4.381319	-1.024384	-0.853451
H	0.193668	-3.199471	0.077990
H	5.858671	0.939495	-0.672652
H	4.489464	2.003536	-0.401187
H	4.673615	1.189309	-1.950471
H	3.885445	0.562337	1.722553
H	3.648678	-1.173988	1.531193
H	5.251731	-0.472012	1.373745
H	0.722191	-0.449677	0.954341
H	2.336311	1.614526	0.560721
H	-0.508269	-3.785637	2.410093
H	1.203955	-3.387834	2.269550
H	0.088514	-2.222191	2.972578
H	-1.079952	-1.774441	-1.578927
H	-2.115719	-1.869412	2.571527
H	-3.293899	-0.883787	-2.106519
H	-4.313745	-0.954333	2.041648
H	-1.032454	3.300736	-1.441987
H	-5.666326	0.418513	0.334360
H	-5.363987	0.147860	-1.378847
H	-6.087283	-1.119838	-0.400904
H	-0.091544	5.272224	-0.248052
H	-1.839684	5.191214	-0.049385
H	-0.786184	4.696863	1.272793
H	-1.964332	2.393972	1.329481
H	-2.054384	1.424983	-0.150161
H	-3.009586	2.890733	0.000792

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	1.213958
O2	C14	1.336724
O2	C20	1.438273
O3	C14	1.205061
N4	C9	1.451551
N4	C8	1.348515
N4	H33	1.006735
N5	H34	1.005695
N5	C6	1.442779
N5	C14	1.360702
C6	C7	1.536139
C6	H24	1.093796
C6	C8	1.533925
C7	C10	1.525500
C7	C11	1.526742
C7	H25	1.092581
C9	H26	1.091643
C9	C13	1.521813
C9	C12	1.516834
C10	H27	1.090374
C10	H29	1.090565
C10	H28	1.091850
C11	H32	1.090074
C11	H31	1.090026
C11	H30	1.093453
C12	C16	1.388717
C12	C15	1.392886
C13	H36	1.089101
C13	H37	1.091395
C13	H35	1.089987
C15	C18	1.383064
C15	H38	1.083328
C16	H39	1.082690
C16	C19	1.388652
C17	C21	1.500632
C17	C18	1.392829
C17	C19	1.389318
C18	H40	1.083372
C19	H41	1.083944
C20	H42	1.092891
C20	C22	1.515293
C20	C23	1.518649
C21	H44	1.089464
C21	H43	1.090310
C21	H45	1.091875
C22	H48	1.090906
C22	H46	1.089800
C22	H47	1.089766
C23	H51	1.090769
C23	H49	1.091371
C23	H50	1.089194

Total SCF energy

	Value	Units
Total Energy	-1038.13504942	Eh
Nuclear Repulsion	2089.67535396	Eh
Electronic Energy	-3127.81040338	Eh
One Electron Energy	-5564.27034058	Eh
Two Electron Energy	2436.45993720	Eh
Potential Energy	-2071.60058424	Eh
Kinetic Energy	1033.46553482	Eh
Virial Ratio	2.00451831
Dispersion correction	-0.027924841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49116	-0.74828	-0.25712
y	9.37917	-8.08082	1.29836
z	8.42134	-7.07904	1.34230
μ [Debye]			4.79156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13504942	Eh
Final Single Point Energy	-1038.16297426
Nuclear Repulsion	2089.67535396	Eh
Dispersion correction	-0.027924841	Eh

Report data

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