iprovalicarb_CONF78_gas

Title:	iprovalicarb_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399067
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_CONF78_gas
O	2.289977	-1.240192	1.189392
O	1.314728	3.393571	0.660766
O	0.144882	2.065827	-0.739665
N	0.331071	-0.936121	0.098405
N	2.267622	1.551345	-0.105621
C	2.285290	0.235696	-0.715607
C	3.703617	-0.176140	-1.110024
C	1.650229	-0.741084	0.283778
C	-0.501614	-1.655694	1.048411
C	3.692428	-1.552021	-1.769317
C	4.333553	0.851732	-2.044490
C	-1.787911	-2.058790	0.368651
C	-0.755334	-0.838327	2.314309
C	1.147758	2.315186	-0.108216
C	-2.689972	-1.100767	-0.086204
C	-2.102012	-3.396862	0.173255
C	-4.184951	-2.815713	-0.908087
C	-3.865055	-1.474323	-0.716945
C	-3.282116	-3.769417	-0.452586
C	0.201759	4.287784	0.817395
C	-5.474708	-3.218462	-1.561420
C	0.787546	5.625108	1.223169
C	-0.771230	3.746132	1.850165
H	1.682034	0.292903	-1.625940
H	4.303349	-0.247471	-0.196396
H	0.040492	-2.560875	1.330988
H	3.077361	-1.552254	-2.672362
H	3.318747	-2.327093	-1.102093
H	4.701865	-1.838791	-2.065185
H	5.346232	0.550125	-2.314151
H	3.760957	0.942234	-2.970253
H	4.393523	1.843682	-1.598709
H	-0.132942	-0.379639	-0.602457
H	2.966213	1.744399	0.594967
H	-1.388227	-1.395139	3.005343
H	0.183299	-0.611865	2.817526
H	-1.256590	0.102780	2.084108
H	-2.477017	-0.044937	0.043793
H	-1.412666	-4.161848	0.510191
H	-4.545767	-0.707622	-1.067651
H	-3.499302	-4.821666	-0.593806
H	-0.309334	4.390137	-0.142939
H	-5.383403	-4.175459	-2.074385
H	-6.273933	-3.320610	-0.824603
H	-5.802182	-2.480378	-2.293125
H	1.311768	5.557957	2.177338
H	1.485427	5.997443	0.473538
H	-0.009848	6.360200	1.331045
H	-1.597857	4.444556	1.984142
H	-0.284133	3.614830	2.817328
H	-1.195039	2.791664	1.541005

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	1.215945
O2	C20	1.436262
O2	C14	1.334963
O3	C14	1.211061
N4	C8	1.346321
N4	H33	1.008061
N4	C9	1.453844
N5	C14	1.355565
N5	H34	1.008029
N5	C6	1.450285
C6	C8	1.534983
C6	H24	1.093571
C6	C7	1.528668
C7	C10	1.525726
C7	H25	1.095209
C7	C11	1.525309
C9	H26	1.092283
C9	C12	1.509675
C9	C13	1.528058
C10	H29	1.090293
C10	H27	1.092611
C10	H28	1.088835
C11	H30	1.090506
C11	H31	1.092288
C11	H32	1.089166
C12	C16	1.388264
C12	C15	1.392270
C13	H35	1.090010
C13	H37	1.090840
C13	H36	1.088827
C15	H38	1.084908
C15	C18	1.384990
C16	C19	1.386766
C16	H39	1.083479
C17	C18	1.392191
C17	C21	1.500841
C17	C19	1.390016
C18	H40	1.083602
C19	H41	1.083670
C20	C22	1.515333
C20	H42	1.092673
C20	C23	1.518785
C21	H43	1.089639
C21	H45	1.089679
C21	H44	1.091831
C22	H47	1.089779
C22	H46	1.090760
C22	H48	1.089878
C23	H51	1.089130
C23	H50	1.090829
C23	H49	1.090439

Total SCF energy

	Value	Units
Total Energy	-1038.13851665	Eh
Nuclear Repulsion	2009.03221094	Eh
Electronic Energy	-3047.17072759	Eh
One Electron Energy	-5403.00484894	Eh
Two Electron Energy	2355.83412135	Eh
Potential Energy	-2071.59337347	Eh
Kinetic Energy	1033.45485682	Eh
Virial Ratio	2.00453204
Dispersion correction	-0.024684309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52081	-1.08327	-0.56246
y	6.32131	-5.72796	0.59335
z	-1.28515	1.08169	-0.20346
μ [Debye]			2.14148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13851665	Eh
Final Single Point Energy	-1038.16320096
Nuclear Repulsion	2009.03221094	Eh
Dispersion correction	-0.024684309	Eh

Report data

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