iprovalicarb_CONF126_gas

Title:	iprovalicarb_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399136
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_CONF126_gas
O	1.468509	-2.049602	-0.078281
O	1.680451	3.344664	0.989709
O	-0.030481	2.392515	-0.132978
N	-0.066766	-0.555411	0.634091
N	1.996367	1.383921	0.019775
C	1.702720	0.243082	-0.824133
C	2.949620	-0.199277	-1.599440
C	1.040431	-0.914794	-0.050714
C	-0.893791	-1.518938	1.328963
C	3.330073	0.851371	-2.638160
C	4.143614	-0.536034	-0.708471
C	-1.899674	-2.188491	0.416518
C	-1.590352	-0.836219	2.501352
C	1.119068	2.380150	0.258565
C	-2.729022	-1.441224	-0.413181
C	-2.056231	-3.567077	0.428369
C	-3.858963	-3.439334	-1.176959
C	-3.691636	-2.057288	-1.195153
C	-3.023138	-4.183015	-0.352226
C	0.861643	4.460512	1.379710
C	-4.887866	-4.106216	-2.042935
C	0.751620	5.464116	0.247113
C	1.514713	5.052133	2.612432
H	0.960459	0.575608	-1.557918
H	2.667264	-1.113831	-2.125287
H	-0.227108	-2.289227	1.720668
H	4.183687	0.517548	-3.229192
H	3.606720	1.799175	-2.173102
H	2.509990	1.050285	-3.329979
H	4.570922	0.350617	-0.230800
H	3.888342	-1.260508	0.061745
H	4.944709	-0.967160	-1.309492
H	-0.431913	0.377212	0.502674
H	2.889160	1.417018	0.483119
H	-2.254574	-0.039139	2.161108
H	-2.199583	-1.552521	3.050712
H	-0.861464	-0.404899	3.188281
H	-2.629592	-0.362298	-0.456074
H	-1.411433	-4.171731	1.055274
H	-4.327302	-1.451379	-1.830324
H	-3.123675	-5.261649	-0.321049
H	-0.136208	4.094687	1.635472
H	-5.255422	-5.027888	-1.592215
H	-5.746626	-3.458618	-2.218394
H	-4.473702	-4.366249	-3.019244
H	0.263880	5.032998	-0.625290
H	0.156861	6.319659	0.569032
H	1.735427	5.833360	-0.046415
H	0.919699	5.888503	2.978791
H	2.515525	5.425718	2.392333
H	1.590250	4.319587	3.415741

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	1.213178
O2	C20	1.437937
O2	C14	1.334170
O3	C14	1.214464
N4	C9	1.447481
N4	H33	1.010143
N4	C8	1.350555
N5	H34	1.006411
N5	C14	1.348757
N5	C6	1.449111
C6	C8	1.541908
C6	C7	1.533474
C6	H24	1.095429
C7	C10	1.525629
C7	H25	1.092085
C7	C11	1.527368
C9	C13	1.525057
C9	C12	1.514152
C9	H26	1.091441
C10	H29	1.091200
C10	H27	1.090602
C10	H28	1.091396
C11	H31	1.087777
C11	H30	1.094035
C11	H32	1.090344
C12	C16	1.387498
C12	C15	1.390909
C13	H36	1.089058
C13	H35	1.091922
C13	H37	1.090498
C15	H38	1.084347
C15	C18	1.384789
C16	C19	1.386945
C16	H39	1.083689
C17	C19	1.389910
C17	C18	1.392257
C17	C21	1.501095
C18	H40	1.083808
C19	H41	1.083758
C20	C23	1.515295
C20	C22	1.517268
C20	H42	1.093137
C21	H45	1.091938
C21	H44	1.089788
C21	H43	1.089828
C22	H46	1.088504
C22	H48	1.091044
C22	H47	1.090561
C23	H50	1.090703
C23	H51	1.089787
C23	H49	1.089851

Total SCF energy

	Value	Units
Total Energy	-1038.13759456	Eh
Nuclear Repulsion	1995.17353310	Eh
Electronic Energy	-3033.31112767	Eh
One Electron Energy	-5375.43644168	Eh
Two Electron Energy	2342.12531401	Eh
Potential Energy	-2071.58344803	Eh
Kinetic Energy	1033.44585347	Eh
Virial Ratio	2.00453990
Dispersion correction	-0.023657441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55782	-4.49358	0.06424
y	10.35291	-9.27324	1.07967
z	-0.68328	1.07073	0.38745
μ [Debye]			2.92023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13759456	Eh
Final Single Point Energy	-1038.16125201
Nuclear Repulsion	1995.1735331	Eh
Dispersion correction	-0.023657441	Eh

Report data

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