iprovalicarb_CONF27_gas

Title:	iprovalicarb_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399110
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_CONF27_gas
O	1.492021	-1.997123	-1.700122
O	-0.243415	2.353759	-0.443814
O	0.820602	1.272557	1.223614
N	1.175840	-1.585495	0.505844
N	1.502691	1.112180	-0.949851
C	2.454134	0.015728	-0.829167
C	3.557741	0.224328	0.215649
C	1.673010	-1.302736	-0.721052
C	0.112443	-2.561505	0.686887
C	4.536051	-0.945052	0.151617
C	4.281347	1.544092	-0.022737
C	-1.225277	-1.945577	0.326921
C	0.165686	-3.117371	2.102615
C	0.697602	1.548741	0.048758
C	-1.860690	-1.042352	1.173227
C	-1.816303	-2.217186	-0.901672
C	-3.652988	-0.719173	-0.420298
C	-3.055038	-0.443354	0.806025
C	-3.010683	-1.615490	-1.267681
C	-1.233337	2.878090	0.454264
C	-4.960621	-0.090816	-0.806084
C	-2.469364	3.129861	-0.385228
C	-0.716673	4.132748	1.132224
H	2.950159	-0.034351	-1.801367
H	3.126952	0.255326	1.217830
H	0.310656	-3.377447	-0.008796
H	4.058157	-1.895479	0.389743
H	5.348441	-0.801903	0.864456
H	4.982832	-1.036071	-0.840803
H	5.086891	1.672119	0.701059
H	4.729197	1.575534	-1.018971
H	3.616228	2.400803	0.072197
H	1.214476	-0.844726	1.192485
H	1.191928	1.320991	-1.883918
H	-0.628798	-3.846040	2.257593
H	1.122317	-3.608038	2.280198
H	0.049072	-2.337852	2.857560
H	-1.424409	-0.789462	2.131945
H	-1.326871	-2.897026	-1.587685
H	-3.531161	0.253563	1.486706
H	-3.445975	-1.844522	-2.233501
H	-1.459474	2.121251	1.208724
H	-5.135487	0.839588	-0.265837
H	-4.999787	0.132610	-1.872281
H	-5.797966	-0.755696	-0.584958
H	-2.279372	3.865908	-1.167587
H	-2.818520	2.209225	-0.852948
H	-3.272329	3.513165	0.244712
H	-1.486652	4.547686	1.783243
H	-0.455017	4.895346	0.397352
H	0.157912	3.923210	1.746121

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	1.213882
O2	C20	1.435762
O2	C14	1.332739
O3	C14	1.213134
N4	H33	1.010795
N4	C9	1.454711
N4	C8	1.353663
N5	C6	1.456714
N5	H34	1.006309
N5	C14	1.354981
C6	H24	1.092576
C6	C7	1.533983
C6	C8	1.536291
C7	H25	1.091287
C7	C11	1.523880
C7	C10	1.525988
C9	C13	1.521876
C9	H26	1.090424
C9	C12	1.516060
C10	H27	1.090137
C10	H29	1.092152
C10	H28	1.090233
C11	H32	1.088738
C11	H31	1.092722
C11	H30	1.090492
C12	C15	1.391330
C12	C16	1.390152
C13	H37	1.091417
C13	H36	1.089694
C13	H35	1.089120
C15	H38	1.083252
C15	C18	1.385678
C16	C19	1.386558
C16	H39	1.082746
C17	C18	1.391937
C17	C19	1.390683
C17	C21	1.501189
C18	H40	1.084303
C19	H41	1.083856
C20	H42	1.092315
C20	C23	1.516818
C20	C22	1.515222
C21	H44	1.090059
C21	H45	1.091837
C21	H43	1.089998
C22	H46	1.090847
C22	H47	1.090065
C22	H48	1.090183
C23	H50	1.090897
C23	H49	1.090352
C23	H51	1.088887

Total SCF energy

	Value	Units
Total Energy	-1038.13423302	Eh
Nuclear Repulsion	2126.64378055	Eh
Electronic Energy	-3164.77801357	Eh
One Electron Energy	-5638.33666691	Eh
Two Electron Energy	2473.55865334	Eh
Potential Energy	-2071.59925423	Eh
Kinetic Energy	1033.46502121	Eh
Virial Ratio	2.00451802
Dispersion correction	-0.029222743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58014	-1.08797	-0.50783
y	9.00810	-8.14115	0.86695
z	5.72568	-5.36996	0.35572
μ [Debye]			2.70916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13423302	Eh
Final Single Point Energy	-1038.16345576
Nuclear Repulsion	2126.64378055	Eh
Dispersion correction	-0.029222743	Eh

Report data

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