iprovalicarb_CONF142_gas

Title:	iprovalicarb_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399131
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_CONF142_gas
O	0.830255	-1.036479	1.280388
O	1.657885	3.735857	0.754020
O	0.341147	2.851446	-0.852730
N	-0.712484	-0.042978	-0.036916
N	1.968004	1.630068	0.158634
C	1.630358	0.382382	-0.494317
C	2.859759	-0.504346	-0.695322
C	0.553410	-0.322721	0.339469
C	-1.856705	-0.577461	0.669370
C	2.473036	-1.768662	-1.458629
C	3.963931	0.243337	-1.435358
C	-2.093394	-2.035336	0.338517
C	-3.086198	0.260709	0.335202
C	1.239265	2.752867	-0.045290
C	-2.555081	-2.908457	1.313672
C	-1.916111	-2.524580	-0.949304
C	-2.662492	-4.725653	-0.276745
C	-2.838389	-4.230815	1.011172
C	-2.195587	-3.848213	-1.249981
C	1.019357	5.017217	0.639089
C	-2.933163	-6.166998	-0.596366
C	1.594754	5.792496	-0.532238
C	1.243155	5.721241	1.962541
H	1.231769	0.636211	-1.480237
H	3.228364	-0.804822	0.290991
H	-1.664828	-0.500979	1.743907
H	2.077731	-1.524074	-2.447627
H	1.727159	-2.361978	-0.930972
H	3.346362	-2.404332	-1.606827
H	3.627273	0.566085	-2.423189
H	4.302448	1.129559	-0.900109
H	4.829868	-0.403633	-1.579361
H	-0.857203	0.684007	-0.719899
H	2.568577	1.589506	0.966760
H	-2.937350	1.305528	0.612138
H	-3.317082	0.214246	-0.730830
H	-3.955938	-0.113833	0.872144
H	-2.688289	-2.554082	2.329446
H	-1.545818	-1.870553	-1.729520
H	-3.193221	-4.890913	1.794012
H	-2.046063	-4.205780	-2.262202
H	-0.051747	4.866992	0.481408
H	-2.059848	-6.788283	-0.387583
H	-3.758970	-6.561554	-0.004369
H	-3.184609	-6.304938	-1.647696
H	1.410687	5.284477	-1.477417
H	1.128590	6.776613	-0.590584
H	2.669675	5.938044	-0.415148
H	0.753010	6.694508	1.951366
H	2.304880	5.884112	2.152459
H	0.830299	5.149072	2.793188

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	1.213022
O2	C20	1.436249
O2	C14	1.334319
O3	C14	1.211731
N4	C8	1.349966
N4	H33	1.007927
N4	C9	1.446981
N5	C14	1.354003
N5	H34	1.007671
N5	C6	1.448126
C6	C7	1.529090
C6	H24	1.093316
C6	C8	1.533684
C7	C11	1.525083
C7	H25	1.094974
C7	C10	1.526659
C9	C12	1.513567
C9	H26	1.094210
C9	C13	1.525074
C10	H29	1.090292
C10	H27	1.092798
C10	H28	1.089394
C11	H31	1.089254
C11	H30	1.092390
C11	H32	1.090483
C12	C15	1.387956
C12	C16	1.388982
C13	H36	1.091737
C13	H35	1.091099
C13	H37	1.088594
C15	C18	1.385785
C15	H38	1.084031
C16	C19	1.385827
C16	H39	1.083331
C17	C18	1.390875
C17	C21	1.500965
C17	C19	1.391075
C18	H40	1.083731
C19	H41	1.083883
C20	C23	1.515672
C20	C22	1.517941
C20	H42	1.093021
C21	H43	1.091909
C21	H45	1.089746
C21	H44	1.089996
C22	H48	1.091031
C22	H46	1.088727
C22	H47	1.090504
C23	H49	1.089778
C23	H51	1.089863
C23	H50	1.090805

Total SCF energy

	Value	Units
Total Energy	-1038.13814752	Eh
Nuclear Repulsion	1994.41863983	Eh
Electronic Energy	-3032.55678736	Eh
One Electron Energy	-5374.01459614	Eh
Two Electron Energy	2341.45780878	Eh
Potential Energy	-2071.60225827	Eh
Kinetic Energy	1033.46411075	Eh
Virial Ratio	2.00452269
Dispersion correction	-0.024207161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45665	-4.50492	-0.04827
y	4.93046	-4.24898	0.68149
z	-5.13804	4.96834	-0.16971
μ [Debye]			1.78932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13814752	Eh
Final Single Point Energy	-1038.16235468
Nuclear Repulsion	1994.41863983	Eh
Dispersion correction	-0.024207161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License