iprovalicarb_CONF123_gas

Title:	iprovalicarb_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399137
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_CONF123_gas
O	1.942007	-2.033927	0.170876
O	1.498327	3.247467	0.948073
O	-0.014806	2.165891	-0.329558
N	0.090964	-0.744478	0.378178
N	2.088762	1.359159	-0.029293
C	1.956325	0.169219	-0.846330
C	3.289335	-0.190984	-1.512903
C	1.345917	-0.998842	-0.045207
C	-0.708845	-1.669730	1.151152
C	3.626883	0.823486	-2.601912
C	4.454346	-0.334181	-0.535807
C	-1.892736	-2.179455	0.358696
C	-1.158382	-1.016129	2.455880
C	1.096332	2.254195	0.154133
C	-2.762250	-1.304572	-0.283894
C	-2.163536	-3.539511	0.287442
C	-4.139244	-3.140800	-1.047310
C	-3.865098	-1.778529	-0.974907
C	-3.269602	-4.012684	-0.401518
C	0.549306	4.274536	1.280219
C	-5.317340	-3.656625	-1.820960
C	0.421320	5.273706	0.145416
C	1.054551	4.915065	2.557242
H	1.243793	0.410012	-1.641755
H	3.136568	-1.164150	-1.985721
H	-0.060868	-2.514653	1.386261
H	4.551139	0.548800	-3.111453
H	3.765816	1.824165	-2.189277
H	2.840986	0.882781	-3.356549
H	4.229901	-1.026731	0.271905
H	5.331653	-0.714350	-1.059930
H	4.754595	0.626302	-0.106853
H	-0.330363	0.132701	0.105347
H	2.922540	1.462711	0.525157
H	-1.754249	-1.709452	3.048829
H	-0.296783	-0.707498	3.048339
H	-1.774096	-0.135144	2.264875
H	-2.589154	-0.234280	-0.252509
H	-1.498269	-4.242220	0.775406
H	-4.525570	-1.074132	-1.466612
H	-3.455514	-5.079718	-0.439724
H	-0.423098	3.810207	1.464468
H	-6.070933	-2.883750	-1.968580
H	-5.015799	-4.009008	-2.809337
H	-5.796781	-4.493400	-1.312758
H	0.039585	4.806377	-0.760350
H	-0.274261	6.064728	0.427649
H	1.382940	5.738650	-0.077034
H	0.356781	5.685619	2.884420
H	2.026671	5.386559	2.407857
H	1.146644	4.185236	3.361281

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	1.213844
O2	C20	1.437300
O2	C14	1.333615
O3	C14	1.215065
N4	C8	1.348652
N4	H33	1.010641
N4	C9	1.446815
N5	H34	1.006640
N5	C14	1.348945
N5	C6	1.449499
C6	C8	1.542324
C6	C7	1.533291
C6	H24	1.094707
C7	C10	1.526116
C7	H25	1.092679
C7	C11	1.527243
C9	C13	1.526955
C9	C12	1.513078
C9	H26	1.090434
C10	H29	1.091159
C10	H27	1.090566
C10	H28	1.091297
C11	H30	1.087382
C11	H32	1.093928
C11	H31	1.090367
C12	C16	1.388583
C12	C15	1.390826
C13	H35	1.089653
C13	H37	1.091660
C13	H36	1.090236
C15	H38	1.084653
C15	C18	1.385066
C16	C19	1.386341
C16	H39	1.083738
C17	C18	1.391467
C17	C21	1.500840
C17	C19	1.390506
C18	H40	1.083592
C19	H41	1.083783
C20	C23	1.515367
C20	C22	1.517399
C20	H42	1.093215
C21	H44	1.091783
C21	H43	1.089509
C21	H45	1.090103
C22	H48	1.091041
C22	H47	1.090506
C22	H46	1.088361
C23	H50	1.090706
C23	H51	1.089775
C23	H49	1.089808

Total SCF energy

	Value	Units
Total Energy	-1038.13713549	Eh
Nuclear Repulsion	1994.17373583	Eh
Electronic Energy	-3032.31087132	Eh
One Electron Energy	-5373.31845696	Eh
Two Electron Energy	2341.00758563	Eh
Potential Energy	-2071.59590996	Eh
Kinetic Energy	1033.45877447	Eh
Virial Ratio	2.00452690
Dispersion correction	-0.023563255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.74054	-3.93736	-0.19682
y	10.83705	-9.77750	1.05956
z	-0.25183	0.50900	0.25717
μ [Debye]			2.81616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13713549	Eh
Final Single Point Energy	-1038.16069875
Nuclear Repulsion	1994.17373583	Eh
Dispersion correction	-0.023563255	Eh

Report data

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