iprovalicarb_CONF365_gas

Title:	iprovalicarb_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399093
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_CONF365_gas
O	2.260807	-2.326318	-1.108235
O	0.408651	2.801706	-0.204179
O	0.292801	1.198283	-1.794637
N	0.833786	-1.363957	0.361167
N	1.846053	1.120868	-0.141835
C	2.571202	-0.002562	-0.689457
C	3.996930	-0.073288	-0.119573
C	1.865524	-1.350328	-0.503066
C	-0.046126	-2.503646	0.545034
C	4.819956	1.144708	-0.527724
C	4.026821	-0.282050	1.392714
C	-1.479330	-2.013219	0.486870
C	0.318068	-3.280864	1.802234
C	0.797843	1.674918	-0.809105
C	-1.915750	-1.360569	-0.667329
C	-2.378457	-2.158237	1.532336
C	-4.111960	-1.018303	0.286203
C	-3.206202	-0.877631	-0.765503
C	-3.675352	-1.665900	1.432187
C	-0.781424	3.446323	-0.688146
C	-5.509818	-0.486037	0.166081
C	-0.661990	4.907180	-0.302988
C	-2.010262	2.786390	-0.089702
H	2.652931	0.120401	-1.773816
H	4.445261	-0.952994	-0.586685
H	0.123445	-3.160171	-0.311978
H	4.815496	1.284697	-1.609333
H	5.857628	1.028071	-0.213917
H	4.451739	2.068093	-0.075785
H	3.629573	0.574783	1.943449
H	3.461036	-1.162137	1.698749
H	5.052861	-0.419803	1.734122
H	0.573655	-0.497495	0.802180
H	2.260328	1.655967	0.603145
H	-0.313095	-4.161868	1.920570
H	1.350972	-3.619052	1.733103
H	0.223033	-2.668447	2.700445
H	-1.230509	-1.215990	-1.493679
H	-2.082437	-2.657689	2.445688
H	-3.515637	-0.377144	-1.675985
H	-4.354270	-1.790919	2.267440
H	-0.814065	3.357438	-1.776628
H	-5.511114	0.572683	-0.097244
H	-6.068366	-1.010802	-0.610825
H	-6.063452	-0.594742	1.097784
H	0.228858	5.362869	-0.734863
H	-1.528483	5.457096	-0.670040
H	-0.622114	5.032142	0.779884
H	-2.081923	1.734178	-0.363472
H	-2.911179	3.282295	-0.453291
H	-2.005318	2.860754	0.998850

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	1.214510
O2	C14	1.336809
O2	C20	1.437370
O3	C14	1.205621
N4	C8	1.345945
N4	H33	1.006438
N4	C9	1.451531
N5	C6	1.444931
N5	H34	1.006454
N5	C14	1.360502
C6	H24	1.094365
C6	C7	1.537033
C6	C8	1.532709
C7	C11	1.526921
C7	H25	1.092281
C7	C10	1.525606
C9	H26	1.092817
C9	C12	1.515907
C9	C13	1.522254
C10	H28	1.090340
C10	H27	1.090640
C10	H29	1.092004
C11	H32	1.090089
C11	H31	1.090102
C11	H30	1.093288
C12	C15	1.395919
C12	C16	1.386528
C13	H36	1.089055
C13	H37	1.091270
C13	H35	1.090201
C15	H38	1.083196
C15	C18	1.381352
C16	H39	1.082262
C16	C19	1.390813
C17	C18	1.395088
C17	C19	1.386827
C17	C21	1.500581
C18	H40	1.084073
C19	H41	1.083608
C20	C22	1.515491
C20	H42	1.092593
C20	C23	1.517791
C21	H45	1.089219
C21	H43	1.090977
C21	H44	1.091301
C22	H48	1.090787
C22	H47	1.089929
C22	H46	1.089853
C23	H51	1.091100
C23	H49	1.089603
C23	H50	1.090766

Total SCF energy

	Value	Units
Total Energy	-1038.13643439	Eh
Nuclear Repulsion	2066.67399258	Eh
Electronic Energy	-3104.81042698	Eh
One Electron Energy	-5518.15233393	Eh
Two Electron Energy	2413.34190696	Eh
Potential Energy	-2071.59451998	Eh
Kinetic Energy	1033.45808559	Eh
Virial Ratio	2.00452689
Dispersion correction	-0.026866300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38506	-0.74200	-0.35694
y	9.81625	-8.44146	1.37478
z	8.41911	-7.09654	1.32256
μ [Debye]			4.93306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13643439	Eh
Final Single Point Energy	-1038.1633007
Nuclear Repulsion	2066.67399258	Eh
Dispersion correction	-0.026866300	Eh

Report data

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