iprovalicarb_CONF363_gas

Title:	iprovalicarb_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399094
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_CONF363_gas
O	1.793200	-2.310288	-1.001084
O	0.850625	3.061792	0.643291
O	0.459087	2.251393	-1.428313
N	0.608622	-1.237737	0.604125
N	1.762473	1.135271	0.071775
C	2.144516	0.045115	-0.793657
C	3.669856	-0.103489	-0.909062
C	1.497063	-1.292504	-0.409019
C	-0.217084	-2.359922	1.004482
C	4.291960	1.136036	-1.539642
C	4.330385	-0.430605	0.427049
C	-1.614132	-2.235621	0.435750
C	-0.213039	-2.499618	2.522618
C	0.977468	2.167137	-0.344525
C	-2.478129	-1.229839	0.853877
C	-2.062987	-3.118801	-0.538080
C	-4.203885	-2.000178	-0.654111
C	-3.750112	-1.113622	0.316736
C	-3.337200	-3.005322	-1.070772
C	-0.001224	4.195518	0.414824
C	-5.574663	-1.870127	-1.251215
C	0.447196	5.265623	1.390023
C	-1.456707	3.810232	0.609556
H	1.752207	0.279865	-1.786770
H	3.834649	-0.950260	-1.578162
H	0.249961	-3.246618	0.574722
H	5.360552	0.989602	-1.701353
H	4.176905	2.016645	-0.904831
H	3.839673	1.365008	-2.505473
H	3.907990	-1.323543	0.889154
H	5.395889	-0.614685	0.287408
H	4.253706	0.393477	1.142043
H	0.361559	-0.325096	0.949542
H	2.242273	1.243246	0.950735
H	-0.821291	-3.349436	2.829781
H	0.802014	-2.652609	2.888758
H	-0.617499	-1.613705	3.016207
H	-2.167900	-0.520599	1.613810
H	-1.403897	-3.903315	-0.889974
H	-4.402008	-0.319383	0.660785
H	-3.660515	-3.710620	-1.827569
H	0.145512	4.548538	-0.608944
H	-6.182984	-1.148380	-0.707467
H	-5.522702	-1.537102	-2.289304
H	-6.106518	-2.822069	-1.244319
H	-0.142326	6.170280	1.242565
H	0.312421	4.945274	2.424062
H	1.495868	5.524455	1.245038
H	-2.094325	4.682095	0.459593
H	-1.631780	3.440799	1.621508
H	-1.769581	3.048472	-0.102815

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	1.214134
O2	C14	1.338760
O2	C20	1.436377
O3	C14	1.204332
N4	H33	1.006611
N4	C8	1.348624
N4	C9	1.449612
N5	H34	1.007193
N5	C14	1.361722
N5	C6	1.443388
C6	C7	1.536901
C6	C8	1.535046
C6	H24	1.093292
C7	H25	1.091729
C7	C11	1.525941
C7	C10	1.523505
C9	H26	1.090438
C9	C13	1.524555
C9	C12	1.513489
C10	H28	1.091648
C10	H27	1.090634
C10	H29	1.090789
C11	H32	1.093713
C11	H31	1.090268
C11	H30	1.090549
C12	C16	1.389181
C12	C15	1.390294
C13	H37	1.091815
C13	H35	1.089271
C13	H36	1.089861
C15	H38	1.084786
C15	C18	1.385629
C16	C19	1.385733
C16	H39	1.083370
C17	C21	1.500826
C17	C19	1.391066
C17	C18	1.390840
C18	H40	1.083584
C19	H41	1.083845
C20	C23	1.518156
C20	H42	1.092820
C20	C22	1.515658
C21	H44	1.091437
C21	H45	1.090464
C21	H43	1.089328
C22	H47	1.090882
C22	H48	1.089829
C22	H46	1.089809
C23	H50	1.091411
C23	H51	1.088871
C23	H49	1.090500

Total SCF energy

	Value	Units
Total Energy	-1038.13641385	Eh
Nuclear Repulsion	2015.11875352	Eh
Electronic Energy	-3053.25516737	Eh
One Electron Energy	-5415.00893383	Eh
Two Electron Energy	2361.75376646	Eh
Potential Energy	-2071.60236268	Eh
Kinetic Energy	1033.46594883	Eh
Virial Ratio	2.00451922
Dispersion correction	-0.024197610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07802	-2.40180	-0.32378
y	9.86903	-8.92078	0.94825
z	6.77556	-5.44727	1.32829
μ [Debye]			4.22915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13641385	Eh
Final Single Point Energy	-1038.16061146
Nuclear Repulsion	2015.11875352	Eh
Dispersion correction	-0.024197610	Eh

Report data

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