iprovalicarb_CONF197_gas

Title:	iprovalicarb_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399125
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_CONF197_gas
O	-0.093973	-0.317215	-1.570966
O	2.063530	3.512065	-1.182707
O	3.173271	2.327928	0.384888
N	0.729337	-1.863946	-0.147366
N	1.090410	1.729514	-0.314028
C	1.049135	0.477978	0.388990
C	0.187801	0.532359	1.674436
C	0.510612	-0.593934	-0.554878
C	0.018631	-2.991428	-0.728416
C	0.703908	1.606952	2.623294
C	-1.295018	0.727436	1.378102
C	-1.408033	-3.034481	-0.222896
C	0.795358	-4.272938	-0.466356
C	2.201454	2.506226	-0.311071
C	-1.701369	-3.402938	1.085863
C	-2.457927	-2.643990	-1.044222
C	-4.059514	-3.002880	0.732319
C	-3.004654	-3.389508	1.554105
C	-3.762365	-2.632338	-0.574268
C	3.125798	4.472038	-1.268426
C	-5.468213	-2.959564	1.247849
C	3.005616	5.492388	-0.151054
C	3.019607	5.104286	-2.642023
H	2.072026	0.222229	0.681468
H	0.303574	-0.435811	2.176507
H	-0.005950	-2.823413	-1.806217
H	0.164497	1.566667	3.570481
H	0.556480	2.602992	2.204964
H	1.766954	1.490802	2.833718
H	-1.858352	0.799043	2.309086
H	-1.466285	1.651273	0.822878
H	-1.724458	-0.095579	0.805638
H	1.161346	-2.005630	0.751172
H	0.427688	1.844427	-1.066332
H	0.279033	-5.123936	-0.907131
H	1.792301	-4.212710	-0.902549
H	0.907766	-4.478566	0.600075
H	-0.909556	-3.711425	1.759157
H	-2.251621	-2.333134	-2.060599
H	-3.205958	-3.687175	2.576419
H	-4.561975	-2.324255	-1.237649
H	4.083562	3.953034	-1.180660
H	-5.608937	-3.633647	2.092168
H	-5.731762	-1.955565	1.586509
H	-6.186750	-3.239160	0.477643
H	3.094665	5.023460	0.827633
H	3.801400	6.233471	-0.235013
H	2.051364	6.018925	-0.203137
H	3.098910	4.356818	-3.431054
H	3.826393	5.823932	-2.781282
H	2.074006	5.633912	-2.765724

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	1.214303
O2	C14	1.338090
O2	C20	1.434332
O3	C14	1.208543
N4	C8	1.351605
N4	H33	1.007014
N4	C9	1.453939
N5	H34	1.009142
N5	C14	1.355621
N5	C6	1.436064
C6	H24	1.094192
C6	C8	1.526397
C6	C7	1.548297
C7	C11	1.524671
C7	H25	1.096737
C7	C10	1.523630
C9	H26	1.091095
C9	C12	1.514191
C9	C13	1.521265
C10	H29	1.089879
C10	H28	1.090335
C10	H27	1.090757
C11	H30	1.090506
C11	H32	1.090636
C11	H31	1.091367
C12	C16	1.389006
C12	C15	1.390919
C13	H36	1.089856
C13	H37	1.091876
C13	H35	1.088610
C15	C18	1.384913
C15	H38	1.084185
C16	H39	1.082689
C16	C19	1.386561
C17	C21	1.500693
C17	C18	1.391957
C17	C19	1.390240
C18	H40	1.083630
C19	H41	1.083682
C20	H42	1.092877
C20	C23	1.515844
C20	C22	1.517919
C21	H43	1.089525
C21	H45	1.089810
C21	H44	1.091862
C22	H47	1.090654
C22	H46	1.088876
C22	H48	1.091124
C23	H49	1.089756
C23	H51	1.090856
C23	H50	1.090040

Total SCF energy

	Value	Units
Total Energy	-1038.13781237	Eh
Nuclear Repulsion	2000.82018213	Eh
Electronic Energy	-3038.95799450	Eh
One Electron Energy	-5386.73497879	Eh
Two Electron Energy	2347.77698429	Eh
Potential Energy	-2071.60628225	Eh
Kinetic Energy	1033.46846988	Eh
Virial Ratio	2.00451813
Dispersion correction	-0.025573633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09474	1.63453	-0.46021
y	7.00013	-7.69682	-0.69668
z	7.33523	-6.82194	0.51329
μ [Debye]			2.49126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13781237	Eh
Final Single Point Energy	-1038.163386
Nuclear Repulsion	2000.82018213	Eh
Dispersion correction	-0.025573633	Eh

Report data

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