iprovalicarb_CONF137_water

Title:	iprovalicarb_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398970
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_CONF137_water
O	0.517385	-0.683602	1.251127
O	1.968922	3.710334	1.039167
O	0.529016	3.179431	-0.617766
N	-0.873663	0.097415	-0.339299
N	2.005054	1.663550	0.202749
C	1.502781	0.545043	-0.565650
C	2.598949	-0.493721	-0.823951
C	0.334984	-0.080996	0.196239
C	-2.081580	-0.470079	0.232628
C	2.031991	-1.662757	-1.622976
C	3.781082	0.126110	-1.557384
C	-2.161040	-1.963692	0.009343
C	-3.293162	0.238028	-0.356707
C	1.424339	2.877043	0.152542
C	-1.878687	-2.519976	-1.236848
C	-2.567982	-2.809310	1.031396
C	-2.427627	-4.736253	-0.427303
C	-2.007954	-3.882467	-1.448451
C	-2.702405	-4.176152	0.815574
C	1.445745	5.054006	1.137344
C	-2.568895	-6.208315	-0.674523
C	2.543670	5.888645	1.759331
C	0.176426	5.065603	1.965581
H	1.163122	0.919506	-1.534227
H	2.948976	-0.870323	0.143035
H	-2.065180	-0.283428	1.309034
H	1.243476	-2.197705	-1.091437
H	2.816899	-2.387650	-1.840371
H	1.621120	-1.324287	-2.576722
H	3.471286	0.557842	-2.511712
H	4.267226	0.909751	-0.976917
H	4.534245	-0.634389	-1.767148
H	-0.947727	0.582890	-1.221147
H	2.685151	1.473844	0.925356
H	-4.207565	-0.160592	0.080189
H	-3.260194	1.308263	-0.149626
H	-3.348983	0.096311	-1.437688
H	-1.552951	-1.886714	-2.054050
H	-2.785977	-2.399335	2.011141
H	-1.783502	-4.291388	-2.427034
H	-3.022942	-4.813939	1.630805
H	1.238973	5.427380	0.132298
H	-3.268495	-6.408175	-1.487798
H	-1.615898	-6.658192	-0.958053
H	-2.930578	-6.730588	0.210339
H	2.215725	6.925579	1.826653
H	2.783707	5.549112	2.768021
H	3.453333	5.867589	1.158908
H	-0.606923	4.445438	1.530594
H	-0.208032	6.083956	2.027515
H	0.367917	4.718404	2.982135

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	1.228492
O2	C20	1.445271
O2	C14	1.333060
O3	C14	1.219187
N4	C8	1.333964
N4	H33	1.009370
N4	C9	1.451969
N5	H34	1.010288
N5	C14	1.346223
N5	C6	1.446988
C6	C8	1.528447
C6	H24	1.092581
C6	C7	1.532101
C7	H25	1.095176
C7	C10	1.525296
C7	C11	1.523008
C9	C12	1.512300
C9	H26	1.092592
C9	C13	1.522059
C10	H27	1.091082
C10	H29	1.092249
C10	H28	1.090326
C11	H30	1.092295
C11	H32	1.090694
C11	H31	1.089666
C12	C16	1.387539
C12	C15	1.393617
C13	H35	1.088994
C13	H36	1.090584
C13	H37	1.091659
C15	C18	1.384871
C15	H38	1.083948
C16	H39	1.084206
C16	C19	1.390290
C17	C19	1.390669
C17	C21	1.499347
C17	C18	1.395643
C18	H40	1.084076
C19	H41	1.083567
C20	C22	1.512921
C20	H42	1.091916
C20	C23	1.515679
C21	H43	1.091238
C21	H44	1.091321
C21	H45	1.089295
C22	H48	1.090155
C22	H47	1.091034
C22	H46	1.089639
C23	H49	1.089704
C23	H50	1.090269
C23	H51	1.091145

Solvation input


CPCM Dielectric	-0.04743613Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15739671	Eh
Nuclear Repulsion	1997.22748736	Eh
Electronic Energy	-3035.38488407	Eh
One Electron Energy	-5380.67134175	Eh
Two Electron Energy	2345.28645768	Eh
Potential Energy	-2071.56632597	Eh
Kinetic Energy	1033.40892926	Eh
Virial Ratio	2.00459495
Dispersion correction	-0.024672800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29996	-3.32851	-0.02856
y	2.27185	-1.89468	0.37718
z	-3.44305	2.50760	-0.93545
μ [Debye]			2.56475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15739671	Eh
Final Single Point Energy	-1038.18206951
CPCM Dielectric	-0.04743613	Eh
Nuclear Repulsion	1997.22748736	Eh
Dispersion correction	-0.024672800	Eh

Report data

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