iprovalicarb_CONF198_gas

Title:	iprovalicarb_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399124
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_CONF198_gas
O	-0.526606	0.026519	-1.580126
O	1.871254	3.731107	-0.963312
O	3.263477	2.241684	0.005049
N	0.539832	-1.772757	-0.726570
N	1.057730	1.781703	-0.314972
C	1.121301	0.417391	0.128283
C	0.611620	0.228334	1.578524
C	0.298168	-0.445998	-0.824766
C	-0.355263	-2.766856	-1.295112
C	1.407966	1.090169	2.550602
C	-0.884477	0.492175	1.709359
C	-1.571746	-2.957324	-0.413918
C	0.408174	-4.058015	-1.551528
C	2.166216	2.556971	-0.392155
C	-2.812680	-2.481772	-0.811513
C	-1.470528	-3.562082	0.836708
C	-3.828492	-3.226472	1.253556
C	-3.924555	-2.618432	0.008677
C	-2.578277	-3.693789	1.654771
C	2.926775	4.693308	-1.098832
C	-5.029441	-3.393875	2.137801
C	3.133913	5.443569	0.204549
C	2.519430	5.612757	-2.233030
H	2.167747	0.099088	0.094226
H	0.790398	-0.820481	1.844908
H	-0.688037	-2.370803	-2.255446
H	2.481829	0.931036	2.456165
H	1.120591	0.861365	3.577714
H	1.215035	2.150650	2.386289
H	-1.134335	1.504392	1.386578
H	-1.489443	-0.206408	1.130184
H	-1.193773	0.397812	2.750786
H	1.181561	-2.084302	-0.015670
H	0.239596	2.049904	-0.840828
H	-0.250255	-4.804271	-1.993146
H	1.237744	-3.883507	-2.236380
H	0.814489	-4.487517	-0.633447
H	-2.911101	-1.984175	-1.768245
H	-0.515610	-3.937741	1.187373
H	-4.881219	-2.236323	-0.326955
H	-2.471079	-4.168048	2.623487
H	3.850808	4.174391	-1.365705
H	-5.363436	-4.432992	2.157580
H	-4.812716	-3.105904	3.166913
H	-5.867568	-2.788738	1.794789
H	2.220909	5.957550	0.509542
H	3.444017	4.774638	1.005616
H	3.914502	6.195207	0.080940
H	2.374036	5.060088	-3.160976
H	3.297398	6.356440	-2.405430
H	1.594758	6.144023	-2.003089

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	1.214122
O2	C14	1.338588
O2	C20	1.434685
O3	C14	1.208784
N4	H33	1.007102
N4	C9	1.453502
N4	C8	1.352159
N5	C6	1.435919
N5	C14	1.354894
N5	H34	1.008861
C6	C7	1.548779
C6	H24	1.094315
C6	C8	1.526857
C7	H25	1.096784
C7	C10	1.523766
C7	C11	1.524807
C9	H26	1.090797
C9	C13	1.521735
C9	C12	1.514137
C10	H29	1.090340
C10	H27	1.089690
C10	H28	1.090823
C11	H32	1.090476
C11	H30	1.091421
C11	H31	1.090617
C12	C16	1.392854
C12	C15	1.387137
C13	H35	1.088785
C13	H37	1.091987
C13	H36	1.089799
C15	H38	1.082878
C15	C18	1.388400
C16	C19	1.383359
C16	H39	1.084414
C17	C19	1.393699
C17	C21	1.500730
C17	C18	1.388764
C18	H40	1.083449
C19	H41	1.083893
C20	H42	1.092855
C20	C23	1.515824
C20	C22	1.518091
C21	H44	1.090398
C21	H45	1.089176
C21	H43	1.091654
C22	H48	1.090669
C22	H47	1.088734
C22	H46	1.091226
C23	H51	1.090933
C23	H49	1.089801
C23	H50	1.089963

Total SCF energy

	Value	Units
Total Energy	-1038.13777955	Eh
Nuclear Repulsion	1996.93622069	Eh
Electronic Energy	-3035.07400024	Eh
One Electron Energy	-5378.94667139	Eh
Two Electron Energy	2343.87267115	Eh
Potential Energy	-2071.59498689	Eh
Kinetic Energy	1033.45720734	Eh
Virial Ratio	2.00452904
Dispersion correction	-0.025495461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25328	-0.60692	-0.35364
y	5.32042	-6.15017	-0.82975
z	8.91997	-8.43446	0.48552
μ [Debye]			2.60366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13777955	Eh
Final Single Point Energy	-1038.16327501
Nuclear Repulsion	1996.93622069	Eh
Dispersion correction	-0.025495461	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License