iprovalicarb_CONF484_gas

Title:	iprovalicarb_CONF484_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399078
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_CONF484_gas
O	2.301757	-1.845718	-1.443264
O	0.243116	2.948825	0.072615
O	0.267936	1.446686	-1.616981
N	0.920505	-1.219164	0.234059
N	1.790138	1.363316	0.063922
C	2.610029	0.350890	-0.569225
C	3.961815	0.255236	0.166711
C	1.919509	-1.012622	-0.646301
C	0.100325	-2.416575	0.243421
C	3.836515	-0.315118	1.577893
C	5.002742	-0.516635	-0.635994
C	-1.358526	-2.008914	0.282286
C	0.533973	-3.368882	1.349467
C	0.719353	1.892232	-0.591875
C	-1.868940	-1.257698	-0.777589
C	-2.214496	-2.331530	1.324386
C	-4.054595	-1.178875	0.255836
C	-3.190513	-0.856056	-0.791065
C	-3.542469	-1.918603	1.311319
C	-0.973690	3.547998	-0.405734
C	-5.491036	-0.746500	0.220621
C	-0.976323	4.973689	0.107438
C	-2.173603	2.755594	0.079974
H	2.809398	0.633466	-1.607711
H	4.323045	1.288696	0.246605
H	0.282432	-2.914992	-0.711654
H	4.793410	-0.249199	2.096288
H	3.549646	-1.367223	1.557788
H	3.102701	0.212936	2.189517
H	5.108776	-0.116305	-1.644320
H	5.974870	-0.446061	-0.146702
H	4.747008	-1.570279	-0.727666
H	0.646627	-0.458079	0.832993
H	2.194692	1.908727	0.807663
H	1.578099	-3.642217	1.203422
H	0.441085	-2.917212	2.338382
H	-0.054949	-4.286351	1.336102
H	-1.217913	-0.976032	-1.596461
H	-1.859377	-2.912701	2.165599
H	-3.559733	-0.278591	-1.631076
H	-4.186951	-2.183252	2.141483
H	-0.958717	3.552536	-1.498287
H	-5.582894	0.319729	0.009344
H	-6.043277	-1.276565	-0.557509
H	-5.993980	-0.940125	1.167333
H	-0.980890	5.005016	1.197809
H	-0.109389	5.529559	-0.248917
H	-1.869948	5.489306	-0.243956
H	-2.159907	1.730020	-0.286089
H	-3.093353	3.220174	-0.277819
H	-2.214503	2.732562	1.170139

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	1.214624
O2	C14	1.335941
O2	C20	1.438208
O3	C14	1.205459
N4	C9	1.451405
N4	H33	1.006470
N4	C8	1.347480
N5	C6	1.448483
N5	C14	1.362499
N5	H34	1.007119
C6	H24	1.094555
C6	C7	1.542101
C6	C8	1.530334
C7	C10	1.527232
C7	H25	1.097684
C7	C11	1.524352
C9	C13	1.522589
C9	H26	1.092589
C9	C12	1.515237
C10	H29	1.091516
C10	H27	1.090287
C10	H28	1.090698
C11	H32	1.088104
C11	H31	1.090605
C11	H30	1.090059
C12	C15	1.395773
C12	C16	1.386628
C13	H36	1.091140
C13	H35	1.089147
C13	H37	1.090301
C15	H38	1.083385
C15	C18	1.381323
C16	H39	1.082362
C16	C19	1.390752
C17	C21	1.500517
C17	C18	1.395296
C17	C19	1.386908
C18	H40	1.084162
C19	H41	1.083775
C20	H42	1.092665
C20	C23	1.517764
C20	C22	1.515238
C21	H43	1.090835
C21	H45	1.089361
C21	H44	1.091524
C22	H48	1.089910
C22	H46	1.090830
C22	H47	1.089750
C23	H51	1.091175
C23	H49	1.089032
C23	H50	1.090775

Total SCF energy

	Value	Units
Total Energy	-1038.13470609	Eh
Nuclear Repulsion	2070.70142122	Eh
Electronic Energy	-3108.83612731	Eh
One Electron Energy	-5526.37718190	Eh
Two Electron Energy	2417.54105459	Eh
Potential Energy	-2071.58966873	Eh
Kinetic Energy	1033.45496264	Eh
Virial Ratio	2.00452825
Dispersion correction	-0.027152017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01958	-0.41818	-0.39860
y	4.97028	-3.78401	1.18628
z	9.01277	-7.49438	1.51839
μ [Debye]			5.00136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13470609	Eh
Final Single Point Energy	-1038.16185811
Nuclear Repulsion	2070.70142122	Eh
Dispersion correction	-0.027152017	Eh

Report data

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