iprovalicarb_CONF220_gas

Title:	iprovalicarb_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399118
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_CONF220_gas
O	0.622936	-0.632331	-1.439117
O	2.952254	3.079066	-0.988492
O	2.830179	2.492094	1.187245
N	0.342998	-1.639292	0.567626
N	1.349729	1.700885	-0.350614
C	0.714605	0.753472	0.522763
C	-0.658431	1.239533	1.043238
C	0.563509	-0.570076	-0.226430
C	-0.040743	-2.949174	0.063598
C	-0.507049	2.531172	1.838011
C	-1.682241	1.406204	-0.073478
C	-1.550800	-3.076339	0.052610
C	0.681862	-4.035710	0.845715
C	2.420152	2.428278	0.052262
C	-2.265972	-3.598594	1.122505
C	-2.266383	-2.599294	-1.043000
C	-4.370065	-3.157203	0.012010
C	-3.653106	-3.638445	1.100654
C	-3.649896	-2.640163	-1.061895
C	4.065948	3.946304	-0.736433
C	-5.870638	-3.173075	-0.002218
C	3.584772	5.284072	-0.203422
C	4.804587	4.081037	-2.053197
H	1.366520	0.603949	1.388673
H	-1.030588	0.468616	1.728585
H	0.308943	-2.987244	-0.968463
H	-1.458519	2.805987	2.295125
H	-0.203195	3.356389	1.193392
H	0.235624	2.441497	2.630572
H	-1.896631	0.471618	-0.592028
H	-2.625314	1.772258	0.333646
H	-1.342826	2.134410	-0.811861
H	0.223941	-1.480637	1.555307
H	1.210950	1.560425	-1.340223
H	0.395530	-5.023051	0.485777
H	1.759154	-3.927185	0.727748
H	0.463365	-3.997352	1.914582
H	-1.749149	-3.993184	1.988756
H	-1.729697	-2.188135	-1.889610
H	-4.184275	-4.056999	1.947456
H	-4.179566	-2.266760	-1.930583
H	4.722103	3.479306	0.002519
H	-6.276491	-2.196581	0.269757
H	-6.260190	-3.420065	-0.989759
H	-6.272223	-3.899479	0.703526
H	3.071569	5.172212	0.750345
H	4.434152	5.949543	-0.045123
H	2.909076	5.766913	-0.911190
H	5.684341	4.710755	-1.920669
H	4.176434	4.540924	-2.817346
H	5.139799	3.112285	-2.422903

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	1.215737
O2	C14	1.337844
O2	C20	1.433858
O3	C14	1.208462
N4	C8	1.349953
N4	H33	1.007402
N4	C9	1.455023
N5	C14	1.355439
N5	C6	1.436580
N5	H34	1.009116
C6	H24	1.094144
C6	C8	1.528365
C6	C7	1.546731
C7	C10	1.524110
C7	H25	1.096592
C7	C11	1.524146
C9	C12	1.515442
C9	H26	1.090358
C9	C13	1.521324
C10	H29	1.089843
C10	H28	1.090341
C10	H27	1.090767
C11	H32	1.091190
C11	H30	1.090095
C11	H31	1.090473
C12	C16	1.392836
C12	C15	1.388847
C13	H36	1.089152
C13	H37	1.091645
C13	H35	1.089212
C15	C18	1.387878
C15	H38	1.083143
C16	C19	1.384245
C16	H39	1.083435
C17	C19	1.392568
C17	C21	1.500724
C17	C18	1.389521
C18	H40	1.083698
C19	H41	1.083789
C20	C22	1.518306
C20	H42	1.093013
C20	C23	1.515786
C21	H44	1.089950
C21	H45	1.089499
C21	H43	1.091892
C22	H47	1.090576
C22	H46	1.088835
C22	H48	1.091163
C23	H49	1.089989
C23	H51	1.089739
C23	H50	1.090869

Total SCF energy

	Value	Units
Total Energy	-1038.13798529	Eh
Nuclear Repulsion	1982.23016861	Eh
Electronic Energy	-3020.36815390	Eh
One Electron Energy	-5349.46079874	Eh
Two Electron Energy	2329.09264484	Eh
Potential Energy	-2071.59970255	Eh
Kinetic Energy	1033.46171726	Eh
Virial Ratio	2.00452486
Dispersion correction	-0.024720901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36902	2.64754	-0.72149
y	8.79774	-9.33696	-0.53922
z	2.92894	-2.48584	0.44310
μ [Debye]			2.55149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13798529	Eh
Final Single Point Energy	-1038.16270619
Nuclear Repulsion	1982.23016861	Eh
Dispersion correction	-0.024720901	Eh

Report data

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