iprovalicarb_CONF381_water

Title:	iprovalicarb_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398935
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_CONF381_water
O	1.203924	-2.119687	-1.190723
O	0.978656	3.202032	0.873526
O	0.213809	2.499947	-1.129225
N	0.493425	-1.183456	0.733492
N	1.607209	1.218636	0.133500
C	1.790771	0.166570	-0.835585
C	3.272895	-0.034698	-1.197799
C	1.132838	-1.151113	-0.436468
C	-0.286399	-2.328855	1.173404
C	3.846674	1.241226	-1.799507
C	4.111531	-0.516770	-0.019666
C	-1.617585	-2.402165	0.457384
C	-0.463744	-2.265275	2.682837
C	0.881877	2.326932	-0.125877
C	-2.522452	-1.343073	0.522447
C	-1.980285	-3.534362	-0.258109
C	-4.129735	-2.567591	-0.813069
C	-3.755451	-1.425952	-0.101039
C	-3.220944	-3.617252	-0.882053
C	0.280916	4.463626	0.758777
C	-5.471328	-2.643513	-1.479255
C	1.091335	5.432843	-0.077365
C	0.067556	4.960161	2.171933
H	1.273130	0.470626	-1.748318
H	3.294630	-0.807629	-1.969424
H	0.282142	-3.229836	0.935341
H	3.905422	2.046962	-1.065287
H	3.243078	1.595756	-2.637110
H	4.857075	1.065999	-2.171405
H	5.139478	-0.693261	-0.338992
H	4.154085	0.219236	0.786575
H	3.739591	-1.452475	0.401742
H	0.403514	-0.324213	1.256252
H	2.191431	1.221774	0.958050
H	-0.995878	-1.362288	2.987484
H	-1.036985	-3.124421	3.028381
H	0.501802	-2.279870	3.189380
H	-2.266033	-0.442034	1.068502
H	-1.292388	-4.369234	-0.326234
H	-4.443376	-0.591066	-0.031995
H	-3.481068	-4.514393	-1.431479
H	-0.690128	4.288989	0.291122
H	-6.278896	-2.472101	-0.766013
H	-5.571611	-1.886675	-2.259156
H	-5.635549	-3.616745	-1.940150
H	1.251413	5.068081	-1.091753
H	0.560189	6.382154	-0.150948
H	2.063461	5.628019	0.378209
H	-0.480116	5.901826	2.144517
H	1.014499	5.140449	2.683203
H	-0.518090	4.253985	2.760884

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	1.229670
O2	C14	1.331906
O2	C20	1.446246
O3	C14	1.217767
N4	H33	1.009782
N4	C8	1.333680
N4	C9	1.453818
N5	H34	1.010548
N5	C14	1.349705
N5	C6	1.442104
C6	C7	1.538960
C6	C8	1.525929
C6	H24	1.092467
C7	H25	1.092383
C7	C11	1.524369
C7	C10	1.522911
C9	C13	1.521145
C9	H26	1.091641
C9	C12	1.513313
C10	H29	1.090836
C10	H28	1.091604
C10	H27	1.091669
C11	H30	1.090776
C11	H32	1.091544
C11	H31	1.092493
C12	C16	1.387570
C12	C15	1.394523
C13	H35	1.091495
C13	H36	1.089100
C13	H37	1.090448
C15	C18	1.384157
C15	H38	1.084342
C16	H39	1.083907
C16	C19	1.391191
C17	C19	1.390125
C17	C21	1.499813
C17	C18	1.396573
C18	H40	1.083994
C19	H41	1.083695
C20	C23	1.512970
C20	H42	1.091845
C20	C22	1.515023
C21	H43	1.090991
C21	H45	1.089299
C21	H44	1.091378
C22	H48	1.091178
C22	H46	1.089798
C22	H47	1.090285
C23	H51	1.090197
C23	H49	1.089692
C23	H50	1.091147

Solvation input


CPCM Dielectric	-0.05139573Eh
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	-1038.15784365	Eh
Nuclear Repulsion	2003.27010438	Eh
Electronic Energy	-3041.42794803	Eh
One Electron Energy	-5392.06850679	Eh
Two Electron Energy	2350.64055876	Eh
Potential Energy	-2071.55752432	Eh
Kinetic Energy	1033.39968066	Eh
Virial Ratio	2.00460438
Dispersion correction	-0.024158248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79404	-5.52932	0.26473
y	10.83904	-9.43114	1.40789
z	5.36910	-2.68326	2.68584
μ [Debye]			7.73726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15784365	Eh
Final Single Point Energy	-1038.1820019
CPCM Dielectric	-0.05139573	Eh
Nuclear Repulsion	2003.27010438	Eh
Dispersion correction	-0.024158248	Eh

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