iprovalicarb_CONF352_gas

Title:	iprovalicarb_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399097
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_CONF352_gas
O	2.110025	-2.315711	-1.071828
O	0.550771	2.846609	0.423614
O	0.449444	1.881892	-1.616966
N	0.769535	-1.295850	0.443567
N	1.868789	1.127983	-0.004572
C	2.428142	0.032056	-0.757733
C	3.946952	-0.083023	-0.556610
C	1.749201	-1.317845	-0.481348
C	-0.098323	-2.420705	0.733912
C	4.662866	1.161374	-1.066709
C	4.325927	-0.385195	0.890485
C	-1.526487	-2.072959	0.375564
C	0.055246	-2.863037	2.185255
C	0.912434	1.954715	-0.507945
C	-2.220828	-1.081388	1.060828
C	-2.168739	-2.707062	-0.680069
C	-4.155974	-1.366742	-0.360192
C	-3.510397	-0.730828	0.695398
C	-3.462174	-2.362476	-1.039171
C	-0.554571	3.713443	0.125037
C	-5.561502	-1.008211	-0.743561
C	-0.400983	4.922251	1.025255
C	-1.866847	2.984668	0.353252
H	2.240858	0.235946	-1.815123
H	4.258871	-0.933481	-1.166187
H	0.234296	-3.234662	0.088624
H	5.744076	1.042879	-0.988156
H	4.389970	2.051208	-0.497020
H	4.427096	1.356327	-2.113597
H	3.817904	-1.270757	1.273728
H	5.397601	-0.567376	0.971185
H	4.105951	0.448790	1.562977
H	0.508215	-0.399595	0.818826
H	2.239775	1.337101	0.907587
H	-0.211580	-2.068530	2.884261
H	-0.588399	-3.716424	2.396882
H	1.086550	-3.152725	2.385271
H	-1.758622	-0.563988	1.894954
H	-1.645899	-3.474143	-1.238446
H	-4.023009	0.052458	1.241370
H	-3.935813	-2.872188	-1.869918
H	-0.490467	4.025252	-0.920116
H	-5.842306	-0.024472	-0.369245
H	-5.691378	-0.999922	-1.825762
H	-6.276513	-1.726822	-0.338112
H	0.550451	5.426399	0.857279
H	-1.197458	5.637882	0.822499
H	-0.460951	4.645538	2.078896
H	-2.703452	3.652013	0.143226
H	-1.956324	2.656562	1.390636
H	-1.967466	2.116770	-0.297247

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	1.214330
O2	C14	1.339432
O2	C20	1.436082
O3	C14	1.203989
N4	C9	1.450095
N4	H33	1.006171
N4	C8	1.347478
N5	C6	1.442631
N5	H34	1.006675
N5	C14	1.360693
C6	H24	1.093032
C6	C7	1.536385
C6	C8	1.536093
C7	H25	1.091859
C7	C11	1.526111
C7	C10	1.523567
C9	H26	1.090669
C9	C13	1.525004
C9	C12	1.512942
C10	H28	1.091248
C10	H29	1.090673
C10	H27	1.090517
C11	H30	1.090497
C11	H31	1.090040
C11	H32	1.093694
C12	C15	1.391010
C12	C16	1.388861
C13	H37	1.089731
C13	H35	1.091351
C13	H36	1.089649
C15	C18	1.385431
C15	H38	1.084944
C16	C19	1.385882
C16	H39	1.083310
C17	C18	1.391196
C17	C19	1.390632
C17	C21	1.500342
C18	H40	1.083694
C19	H41	1.083642
C20	C23	1.518309
C20	H42	1.092556
C20	C22	1.514991
C21	H44	1.089998
C21	H45	1.091802
C21	H43	1.089360
C22	H47	1.089775
C22	H48	1.091020
C22	H46	1.089774
C23	H51	1.089275
C23	H49	1.090582
C23	H50	1.091707

Total SCF energy

	Value	Units
Total Energy	-1038.13541967	Eh
Nuclear Repulsion	2045.52656869	Eh
Electronic Energy	-3083.66198836	Eh
One Electron Energy	-5475.72695283	Eh
Two Electron Energy	2392.06496447	Eh
Potential Energy	-2071.60718094	Eh
Kinetic Energy	1033.47176127	Eh
Virial Ratio	2.00451261
Dispersion correction	-0.025594129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49942	-1.05056	-0.55115
y	8.91944	-7.95422	0.96522
z	8.28779	-6.89681	1.39098
μ [Debye]			4.52571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13541967	Eh
Final Single Point Energy	-1038.1610138
Nuclear Repulsion	2045.52656869	Eh
Dispersion correction	-0.025594129	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License