iprovalicarb_CONF38_gas

Title:	iprovalicarb_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399091
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_CONF38_gas
O	2.139969	-1.191921	1.217045
O	1.442242	3.426051	0.803989
O	0.196451	2.204022	-0.627801
N	0.228190	-0.867720	0.048761
N	2.298844	1.569757	-0.040619
C	2.234882	0.273586	-0.687272
C	3.625241	-0.215820	-1.091496
C	1.542094	-0.688152	0.285765
C	-0.647621	-1.549500	0.986466
C	3.529752	-1.579327	-1.769154
C	4.310578	0.787584	-2.013293
C	-1.863437	-2.069796	0.259214
C	-1.025793	-0.643992	2.158435
C	1.216213	2.384634	-0.000826
C	-2.763237	-1.201201	-0.352989
C	-2.120270	-3.431972	0.189255
C	-4.144191	-3.050770	-1.076534
C	-3.880057	-1.685057	-1.013208
C	-3.243507	-3.914860	-0.465347
C	0.360313	4.341089	1.038162
C	-5.376697	-3.568982	-1.757980
C	0.994858	5.639293	1.493799
C	-0.597363	3.772696	2.071204
H	1.638933	0.392520	-1.596325
H	4.221985	-0.334031	-0.180712
H	-0.087286	-2.399985	1.378959
H	2.907559	-1.531626	-2.665960
H	3.116395	-2.340358	-1.108885
H	4.518041	-1.920566	-2.077867
H	5.305423	0.435161	-2.287597
H	3.743770	0.921603	-2.937378
H	4.423282	1.768590	-1.553627
H	-0.203503	-0.286451	-0.652534
H	3.006496	1.696583	0.666001
H	-1.683107	-1.168791	2.851622
H	-0.134416	-0.332940	2.701956
H	-1.546708	0.250601	1.814059
H	-2.597780	-0.129404	-0.319631
H	-1.431548	-4.129263	0.651250
H	-4.560588	-0.987176	-1.486700
H	-3.418052	-4.983649	-0.503220
H	-0.174746	4.506282	0.099850
H	-5.647152	-2.959659	-2.620128
H	-5.243143	-4.593106	-2.104968
H	-6.231759	-3.565632	-1.078893
H	1.679351	6.032591	0.742542
H	0.222072	6.388314	1.665789
H	1.546436	5.507561	2.425584
H	-1.399599	4.484987	2.266491
H	-0.086245	3.577324	3.015016
H	-1.056875	2.847371	1.726553

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	1.215944
O2	C20	1.436211
O2	C14	1.335427
O3	C14	1.210633
N4	C8	1.347130
N4	C9	1.452983
N4	H33	1.007992
N5	H34	1.008052
N5	C14	1.355617
N5	C6	1.449935
C6	C7	1.528402
C6	C8	1.533524
C6	H24	1.093471
C7	C11	1.525194
C7	H25	1.095265
C7	C10	1.525611
C9	C13	1.528552
C9	C12	1.509242
C9	H26	1.091490
C10	H29	1.090166
C10	H27	1.092548
C10	H28	1.089030
C11	H32	1.089205
C11	H31	1.092321
C11	H30	1.090487
C12	C16	1.387941
C12	C15	1.392440
C13	H37	1.090983
C13	H36	1.089367
C13	H35	1.089947
C15	H38	1.085006
C15	C18	1.384663
C16	C19	1.386847
C16	H39	1.083509
C17	C18	1.392461
C17	C21	1.500661
C17	C19	1.389760
C18	H40	1.083677
C19	H41	1.083610
C20	C22	1.515119
C20	H42	1.092706
C20	C23	1.519009
C21	H44	1.089526
C21	H45	1.091926
C21	H43	1.089825
C22	H46	1.089771
C22	H48	1.090786
C22	H47	1.089868
C23	H50	1.090960
C23	H49	1.090449
C23	H51	1.089111

Total SCF energy

	Value	Units
Total Energy	-1038.13815441	Eh
Nuclear Repulsion	2004.50186169	Eh
Electronic Energy	-3042.64001610	Eh
One Electron Energy	-5393.94677883	Eh
Two Electron Energy	2351.30676272	Eh
Potential Energy	-2071.59865411	Eh
Kinetic Energy	1033.46049970	Eh
Virial Ratio	2.00452621
Dispersion correction	-0.024668159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64712	-1.16915	-0.52203
y	5.85716	-5.33872	0.51844
z	-1.09700	0.89297	-0.20403
μ [Debye]			1.94065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13815441	Eh
Final Single Point Energy	-1038.16282257
Nuclear Repulsion	2004.50186169	Eh
Dispersion correction	-0.024668159	Eh

Report data

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