iprovalicarb_CONF169_gas

Title:	iprovalicarb_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399129
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_CONF169_gas
O	1.879042	-0.679435	-1.978098
O	0.390161	2.104081	-0.165140
O	0.647510	2.765799	1.978441
N	0.928292	-1.066009	0.042012
N	2.035595	1.233904	1.038670
C	2.631678	0.663244	-0.154405
C	4.030704	0.113410	0.196899
C	1.757909	-0.415417	-0.798774
C	0.032385	-2.126001	-0.374127
C	3.992991	-1.079488	1.149499
C	4.846604	-0.216995	-1.048050
C	-1.412850	-1.727362	-0.172531
C	0.376695	-3.434146	0.332312
C	0.983085	2.108091	1.025548
C	-2.243997	-1.511961	-1.262470
C	-1.949338	-1.559391	1.102038
C	-4.109716	-0.980810	0.182078
C	-3.572672	-1.147405	-1.087935
C	-3.271581	-1.190775	1.275324
C	-0.792967	2.900971	-0.346820
C	-5.544085	-0.588013	0.383239
C	-2.000533	2.202158	0.247986
C	-0.925557	3.108948	-1.841873
H	2.765773	1.431445	-0.922163
H	4.544336	0.938579	0.707189
H	0.204628	-2.258099	-1.442591
H	5.003641	-1.339340	1.465019
H	3.565288	-1.960420	0.669199
H	3.414249	-0.886004	2.054428
H	4.432857	-1.063798	-1.592372
H	4.887473	0.627137	-1.736390
H	5.869854	-0.465307	-0.765105
H	0.866579	-0.727849	0.988708
H	2.625824	1.334752	1.848880
H	0.285170	-3.348487	1.416492
H	-0.290146	-4.232878	0.008757
H	1.401141	-3.729737	0.105967
H	-1.849381	-1.629486	-2.264721
H	-1.334539	-1.721382	1.980618
H	-4.198563	-0.988031	-1.957914
H	-3.660874	-1.063708	2.278870
H	-0.645002	3.864267	0.148530
H	-6.100961	-1.368630	0.904004
H	-5.627296	0.320566	0.981257
H	-6.046807	-0.404486	-0.565286
H	-1.901025	2.072166	1.324276
H	-2.895072	2.800696	0.070549
H	-2.154907	1.224462	-0.209686
H	-1.052098	2.158848	-2.362310
H	-0.050687	3.610904	-2.255014
H	-1.797298	3.727997	-2.052862

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	1.214571
O2	C14	1.330155
O2	C20	1.437996
O3	C14	1.205486
N4	C9	1.448932
N4	H33	1.007171
N4	C8	1.348501
N5	H34	1.007463
N5	C14	1.368266
N5	C6	1.450654
C6	C7	1.543699
C6	H24	1.094334
C6	C8	1.530423
C7	H25	1.097778
C7	C11	1.524716
C7	C10	1.527048
C9	H26	1.090290
C9	C13	1.526057
C9	C12	1.512699
C10	H28	1.090715
C10	H29	1.091455
C10	H27	1.090179
C11	H32	1.090301
C11	H31	1.089973
C11	H30	1.088370
C12	C15	1.387505
C12	C16	1.393040
C13	H37	1.089998
C13	H35	1.091403
C13	H36	1.089650
C15	H38	1.083532
C15	C18	1.388791
C16	C19	1.383558
C16	H39	1.084491
C17	C21	1.500723
C17	C19	1.393464
C17	C18	1.388922
C18	H40	1.083514
C19	H41	1.083882
C20	C23	1.515262
C20	C22	1.516690
C20	H42	1.093254
C21	H44	1.090901
C21	H45	1.089087
C21	H43	1.091178
C22	H48	1.090497
C22	H46	1.088669
C22	H47	1.090840
C23	H50	1.089974
C23	H49	1.090668
C23	H51	1.089803

Total SCF energy

	Value	Units
Total Energy	-1038.13299421	Eh
Nuclear Repulsion	2109.77003976	Eh
Electronic Energy	-3147.90303396	Eh
One Electron Energy	-5604.30713892	Eh
Two Electron Energy	2456.40410496	Eh
Potential Energy	-2071.59283477	Eh
Kinetic Energy	1033.45984056	Eh
Virial Ratio	2.00452185
Dispersion correction	-0.028906740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11563	-0.42660	-0.31097
y	-3.45281	3.06096	-0.39185
z	-0.85111	1.28775	0.43664
μ [Debye]			1.68777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13299421	Eh
Final Single Point Energy	-1038.16190095
Nuclear Repulsion	2109.77003976	Eh
Dispersion correction	-0.028906740	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License