iprovalicarb_CONF221_gas

Title:	iprovalicarb_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399117
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_CONF221_gas
O	0.662421	-0.631789	-1.450404
O	3.058789	3.036515	-0.934214
O	2.789244	2.499906	1.241645
N	0.256016	-1.581073	0.563541
N	1.387507	1.710607	-0.370306
C	0.666566	0.802879	0.478161
C	-0.728042	1.335803	0.882145
C	0.538017	-0.537722	-0.244633
C	-0.098060	-2.907188	0.081312
C	-0.599234	2.628895	1.678411
C	-1.648906	1.525743	-0.317510
C	-1.604912	-3.069349	0.084047
C	0.658395	-3.965015	0.870765
C	2.448190	2.421077	0.084928
C	-2.292992	-3.691799	1.116051
C	-2.345284	-2.523490	-0.963838
C	-4.420626	-3.217191	0.065508
C	-3.680176	-3.763905	1.105255
C	-3.726261	-2.597002	-0.972115
C	4.192883	3.861829	-0.636543
C	-5.919973	-3.278571	0.055891
C	3.744520	5.224102	-0.138121
C	4.995317	3.952872	-1.919343
H	1.250055	0.662748	1.393092
H	-1.181134	0.582940	1.538182
H	0.244001	-2.949008	-0.953296
H	0.068133	2.518890	2.533126
H	-1.575338	2.942850	2.050328
H	-0.209232	3.436624	1.058504
H	-1.223962	2.233340	-1.031325
H	-1.850258	0.593044	-0.844523
H	-2.609889	1.927618	0.005156
H	0.092860	-1.395409	1.540229
H	1.306011	1.555200	-1.363934
H	0.390519	-4.964925	0.531233
H	1.731041	-3.834144	0.735583
H	0.453850	-3.912124	1.941798
H	-1.755731	-4.139498	1.942982
H	-1.827595	-2.038085	-1.783232
H	-4.191286	-4.259747	1.922137
H	-4.275997	-2.170361	-1.803425
H	4.794433	3.375808	0.136018
H	-6.356509	-2.296037	0.244460
H	-6.300302	-3.620285	-0.907134
H	-6.299283	-3.955982	0.819849
H	3.123949	5.727877	-0.881036
H	3.183559	5.144735	0.791507
H	4.613745	5.854429	0.053470
H	5.301412	2.966860	-2.268176
H	5.896205	4.543109	-1.751736
H	4.422854	4.434613	-2.713268

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	1.215816
O2	C14	1.338001
O2	C20	1.433848
O3	C14	1.208522
N4	H33	1.007477
N4	C8	1.349537
N4	C9	1.454818
N5	C14	1.355380
N5	C6	1.436531
N5	H34	1.009004
C6	C8	1.528453
C6	H24	1.094164
C6	C7	1.546655
C7	C10	1.524047
C7	H25	1.096576
C7	C11	1.524218
C9	C12	1.515555
C9	H26	1.090490
C9	C13	1.521334
C10	H29	1.090327
C10	H27	1.089962
C10	H28	1.090719
C11	H30	1.091239
C11	H31	1.090052
C11	H32	1.090461
C12	C15	1.387779
C12	C16	1.394337
C13	H35	1.089431
C13	H36	1.089023
C13	H37	1.091672
C15	C18	1.389099
C15	H38	1.083004
C16	C19	1.382957
C16	H39	1.083986
C17	C19	1.394073
C17	C21	1.500634
C17	C18	1.388609
C18	H40	1.083692
C19	H41	1.084116
C20	C22	1.518302
C20	H42	1.093128
C20	C23	1.515838
C21	H43	1.091556
C21	H44	1.090337
C21	H45	1.089217
C22	H48	1.090675
C22	H47	1.088662
C22	H46	1.091247
C23	H50	1.089987
C23	H49	1.089770
C23	H51	1.090919

Total SCF energy

	Value	Units
Total Energy	-1038.13794412	Eh
Nuclear Repulsion	1977.90850326	Eh
Electronic Energy	-3016.04644738	Eh
One Electron Energy	-5340.78510183	Eh
Two Electron Energy	2324.73865445	Eh
Potential Energy	-2071.59474849	Eh
Kinetic Energy	1033.45680437	Eh
Virial Ratio	2.00452959
Dispersion correction	-0.024580735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03390	2.29806	-0.73583
y	8.84076	-9.37004	-0.52928
z	2.48294	-2.05243	0.43051
μ [Debye]			2.55059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13794412	Eh
Final Single Point Energy	-1038.16252486
Nuclear Repulsion	1977.90850326	Eh
Dispersion correction	-0.024580735	Eh

Report data

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