iprovalicarb_CONF213_gas

Title:	iprovalicarb_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399122
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_CONF213_gas
O	0.321006	-0.462351	-1.659348
O	2.736702	3.237576	-1.097471
O	3.040274	2.308919	0.937231
N	0.471602	-1.753636	0.193732
N	1.309689	1.700317	-0.409753
C	0.836976	0.627477	0.419170
C	-0.410929	1.013062	1.248323
C	0.525973	-0.576450	-0.466959
C	-0.075491	-2.970309	-0.386470
C	-0.094258	2.168119	2.190687
C	-1.614989	1.341816	0.372923
C	-1.555707	-3.068137	-0.080024
C	0.739341	-4.173172	0.065757
C	2.422857	2.405785	-0.097305
C	-2.031370	-3.617733	1.106140
C	-2.479526	-2.528237	-0.968663
C	-4.314348	-3.090007	0.504109
C	-3.386815	-3.626325	1.392710
C	-3.835621	-2.540322	-0.680372
C	3.870495	4.097307	-0.920026
C	-5.783407	-3.131348	0.808185
C	3.486502	5.318856	-0.103907
C	4.350434	4.459467	-2.311395
H	1.636699	0.365144	1.118175
H	-0.668470	0.142007	1.862583
H	0.042002	-2.867487	-1.465489
H	0.098949	3.087107	1.636172
H	0.780829	1.966068	2.808283
H	-0.940145	2.357516	2.853076
H	-2.460475	1.638820	0.994093
H	-1.396199	2.174819	-0.296925
H	-1.940936	0.495840	-0.232269
H	0.571849	-1.736049	1.196146
H	0.973971	1.719589	-1.360874
H	0.329068	-5.091898	-0.351302
H	1.771398	-4.074914	-0.268413
H	0.754348	-4.283299	1.151828
H	-1.345296	-4.051797	1.824104
H	-2.130805	-2.082262	-1.892532
H	-3.729545	-4.060864	2.324700
H	-4.532913	-2.113123	-1.391811
H	4.656455	3.547414	-0.396355
H	-6.336053	-2.396714	0.223807
H	-6.204745	-4.112291	0.579318
H	-5.980937	-2.933394	1.861768
H	3.158146	5.042793	0.896855
H	4.346625	5.980890	0.001839
H	2.689426	5.881345	-0.592493
H	4.622313	3.571670	-2.882093
H	5.232150	5.096701	-2.244196
H	3.586092	5.003574	-2.867950

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	1.215245
O2	C20	1.433914
O2	C14	1.338173
O3	C14	1.208657
N4	H33	1.007568
N4	C8	1.351013
N4	C9	1.454730
N5	H34	1.008816
N5	C6	1.435812
N5	C14	1.354419
C6	H24	1.094067
C6	C8	1.526888
C6	C7	1.547074
C7	C10	1.523971
C7	H25	1.096531
C7	C11	1.524521
C9	C12	1.514767
C9	H26	1.090256
C9	C13	1.521624
C10	H27	1.090575
C10	H29	1.090942
C10	H28	1.089966
C11	H30	1.090372
C11	H32	1.090034
C11	H31	1.091082
C12	C16	1.390904
C12	C15	1.391149
C13	H35	1.089183
C13	H36	1.089250
C13	H37	1.091743
C15	C18	1.385434
C15	H38	1.083781
C16	H39	1.083528
C16	C19	1.386453
C17	C21	1.500768
C17	C19	1.390801
C17	C18	1.391965
C18	H40	1.083925
C19	H41	1.083910
C20	C23	1.515721
C20	C22	1.518447
C20	H42	1.092862
C21	H45	1.090065
C21	H44	1.091858
C21	H43	1.089313
C22	H48	1.091073
C22	H47	1.090542
C22	H46	1.088831
C23	H50	1.089957
C23	H49	1.089861
C23	H51	1.090882

Total SCF energy

	Value	Units
Total Energy	-1038.13794806	Eh
Nuclear Repulsion	1985.24535715	Eh
Electronic Energy	-3023.38330521	Eh
One Electron Energy	-5355.50113574	Eh
Two Electron Energy	2332.11783053	Eh
Potential Energy	-2071.59862530	Eh
Kinetic Energy	1033.46067723	Eh
Virial Ratio	2.00452583
Dispersion correction	-0.024874680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80558	2.15812	-0.64746
y	8.31084	-8.93017	-0.61933
z	4.90081	-4.39863	0.50217
μ [Debye]			2.61070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13794806	Eh
Final Single Point Energy	-1038.16282274
Nuclear Repulsion	1985.24535715	Eh
Dispersion correction	-0.024874680	Eh

Report data

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