iprovalicarb_CONF489_gas

Title:	iprovalicarb_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399076
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_CONF489_gas
O	2.279491	-1.891330	-1.434103
O	0.214525	2.918690	-0.043047
O	0.219516	1.342759	-1.664843
N	0.952807	-1.227090	0.274211
N	1.786531	1.359784	-0.023378
C	2.605008	0.327804	-0.624749
C	3.961112	0.264820	0.107205
C	1.917888	-1.039536	-0.647771
C	0.127618	-2.419735	0.340129
C	3.843804	-0.243064	1.542686
C	4.996461	-0.543092	-0.666497
C	-1.326768	-1.996880	0.369390
C	0.559852	-3.320483	1.488930
C	0.690791	1.841183	-0.673966
C	-2.156046	-2.192184	1.463281
C	-1.852794	-1.342322	-0.744813
C	-3.998755	-1.095291	0.342253
C	-3.472430	-1.744269	1.449202
C	-3.163140	-0.905778	-0.758767
C	-1.010605	3.494434	-0.526972
C	-5.420251	-0.615968	0.312279
C	-0.997052	4.946710	-0.093967
C	-2.200881	2.733892	0.028221
H	2.797978	0.571056	-1.674389
H	4.323045	1.300646	0.139883
H	0.303851	-2.960839	-0.592147
H	3.559159	-1.295474	1.571001
H	3.110979	0.309950	2.133139
H	4.802694	-0.151530	2.053419
H	4.737573	-1.599131	-0.712562
H	5.099369	-0.186045	-1.691325
H	5.970874	-0.455274	-0.184499
H	0.689341	-0.445947	0.851851
H	2.197632	1.942307	0.688130
H	0.489971	-2.815031	2.453499
H	-0.047083	-4.225143	1.532972
H	1.596933	-3.620672	1.345126
H	-1.788109	-2.696732	2.347380
H	-1.220969	-1.161207	-1.605825
H	-4.095618	-1.905493	2.320954
H	-3.544713	-0.403645	-1.640467
H	-1.020506	3.438247	-1.618191
H	-5.483795	0.423137	-0.013502
H	-6.022406	-1.206920	-0.380248
H	-5.889434	-0.683477	1.293069
H	-1.894741	5.447657	-0.456064
H	-0.979597	5.038307	0.992859
H	-0.134429	5.476718	-0.497482
H	-2.218430	2.773267	1.118493
H	-2.195131	1.689014	-0.279632
H	-3.127429	3.179471	-0.336135

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	1.214343
O2	C14	1.336379
O2	C20	1.437570
O3	C14	1.205141
N4	C9	1.451787
N4	H33	1.006611
N4	C8	1.347816
N5	H34	1.007264
N5	C6	1.447941
N5	C14	1.362225
C6	H24	1.094602
C6	C7	1.542317
C6	C8	1.530452
C7	C10	1.527191
C7	H25	1.097724
C7	C11	1.524232
C9	C13	1.522471
C9	H26	1.092241
C9	C12	1.514893
C10	H28	1.091555
C10	H29	1.090274
C10	H27	1.090592
C11	H30	1.088285
C11	H32	1.090649
C11	H31	1.090112
C12	C16	1.395205
C12	C15	1.386522
C13	H35	1.091219
C13	H37	1.089188
C13	H36	1.090284
C15	H38	1.082394
C15	C18	1.390573
C16	H39	1.083211
C16	C19	1.381221
C17	C21	1.500433
C17	C19	1.395139
C17	C18	1.386913
C18	H40	1.083655
C19	H41	1.084034
C20	H42	1.092709
C20	C23	1.517702
C20	C22	1.515514
C21	H43	1.090830
C21	H45	1.089330
C21	H44	1.091517
C22	H47	1.090819
C22	H48	1.089886
C22	H46	1.089912
C23	H50	1.089301
C23	H49	1.091124
C23	H51	1.090774

Total SCF energy

	Value	Units
Total Energy	-1038.13444071	Eh
Nuclear Repulsion	2075.62083852	Eh
Electronic Energy	-3113.75527923	Eh
One Electron Energy	-5536.23658788	Eh
Two Electron Energy	2422.48130865	Eh
Potential Energy	-2071.59466101	Eh
Kinetic Energy	1033.46022030	Eh
Virial Ratio	2.00452288
Dispersion correction	-0.027347892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15573	-0.51814	-0.36241
y	5.50823	-4.25684	1.25140
z	8.96037	-7.47801	1.48236
μ [Debye]			5.01626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13444071	Eh
Final Single Point Energy	-1038.1617886
Nuclear Repulsion	2075.62083852	Eh
Dispersion correction	-0.027347892	Eh

Report data

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