iprovalicarb_CONF400_gas

Title:	iprovalicarb_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399088
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_CONF400_gas
O	2.309844	-2.117745	-1.357055
O	0.357255	2.781145	0.163574
O	0.354546	1.422690	-1.645599
N	0.880756	-1.357607	0.226705
N	1.871003	1.174868	0.024330
C	2.619313	0.129981	-0.633095
C	4.028154	-0.008137	-0.034155
C	1.911919	-1.230362	-0.630138
C	-0.001642	-2.510149	0.263503
C	4.854985	1.253099	-0.263067
C	4.018079	-0.403635	1.440656
C	-1.432561	-2.015404	0.198801
C	0.316678	-3.406849	1.451476
C	0.813812	1.773437	-0.587571
C	-1.853342	-1.342191	-0.949038
C	-2.339511	-2.163308	1.237078
C	-4.049259	-0.980680	-0.002360
C	-3.136868	-0.841601	-1.048821
C	-3.628740	-1.650436	1.137063
C	-0.873945	3.407720	-0.232962
C	-5.434884	-0.416191	-0.118419
C	-0.865826	4.790462	0.387032
C	-2.054819	2.570574	0.226067
H	2.732234	0.382605	-1.691913
H	4.494970	-0.821628	-0.594488
H	0.203182	-3.077920	-0.647041
H	5.887007	1.096548	0.052550
H	4.475048	2.108734	0.299017
H	4.870622	1.533482	-1.317252
H	3.579503	0.366706	2.080515
H	3.468469	-1.328566	1.615495
H	5.036785	-0.557900	1.796458
H	0.614060	-0.552285	0.768215
H	2.248221	1.611933	0.848171
H	0.208512	-2.880727	2.401271
H	-0.332716	-4.282562	1.471292
H	1.345718	-3.755819	1.378678
H	-1.160139	-1.197123	-1.769001
H	-2.056311	-2.682584	2.143678
H	-3.434462	-0.324224	-1.953723
H	-4.314392	-1.777111	1.966656
H	-0.892288	3.495409	-1.321888
H	-6.013050	-0.577132	0.790720
H	-5.410510	0.658507	-0.307164
H	-5.983528	-0.874163	-0.943063
H	-0.011926	5.376140	0.046981
H	-1.771740	5.326967	0.105055
H	-0.834957	4.738202	1.476448
H	-2.988088	3.054100	-0.066000
H	-2.062291	2.461319	1.311866
H	-2.048034	1.577127	-0.220134

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	1.214167
O2	C14	1.337213
O2	C20	1.437251
O3	C14	1.205559
N4	C9	1.452010
N4	C8	1.346725
N4	H33	1.006431
N5	H34	1.005999
N5	C6	1.443594
N5	C14	1.360280
C6	C7	1.537088
C6	H24	1.094379
C6	C8	1.533280
C7	C10	1.525374
C7	H25	1.092547
C7	C11	1.526954
C9	H26	1.092432
C9	C13	1.522064
C9	C12	1.515417
C10	H29	1.090947
C10	H28	1.091972
C10	H27	1.090501
C11	H31	1.090017
C11	H32	1.090025
C11	H30	1.093249
C12	C15	1.395638
C12	C16	1.386526
C13	H37	1.089038
C13	H35	1.091153
C13	H36	1.090403
C15	H38	1.083473
C15	C18	1.381299
C16	H39	1.082485
C16	C19	1.391097
C17	C21	1.500691
C17	C18	1.395307
C17	C19	1.386973
C18	H40	1.084015
C19	H41	1.083693
C20	H42	1.092605
C20	C22	1.515399
C20	C23	1.518547
C21	H44	1.091419
C21	H43	1.089363
C21	H45	1.091232
C22	H46	1.089862
C22	H47	1.089967
C22	H48	1.091106
C23	H50	1.091307
C23	H51	1.089072
C23	H49	1.090913

Total SCF energy

	Value	Units
Total Energy	-1038.13578518	Eh
Nuclear Repulsion	2075.46027827	Eh
Electronic Energy	-3113.59606345	Eh
One Electron Energy	-5535.73140645	Eh
Two Electron Energy	2422.13534300	Eh
Potential Energy	-2071.59167986	Eh
Kinetic Energy	1033.45589468	Eh
Virial Ratio	2.00452839
Dispersion correction	-0.027347849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19240	-0.23427	-0.42667
y	8.28370	-7.14295	1.14076
z	9.89983	-8.38728	1.51255
μ [Debye]			4.93606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13578518	Eh
Final Single Point Energy	-1038.16313303
Nuclear Repulsion	2075.46027827	Eh
Dispersion correction	-0.027347849	Eh

Report data

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