iprovalicarb_CONF478_water

Title:	iprovalicarb_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398915
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_CONF478_water
O	1.923916	-1.625546	-1.747678
O	0.256980	2.909576	0.342343
O	0.198833	1.549574	-1.463027
N	1.020708	-1.183063	0.279664
N	1.879622	1.433406	0.045867
C	2.591859	0.407436	-0.679832
C	3.987687	0.201425	-0.056778
C	1.797338	-0.894464	-0.767681
C	0.155205	-2.347858	0.378683
C	3.958476	-0.367191	1.358541
C	4.884496	-0.642652	-0.952699
C	-1.292995	-1.940021	0.212828
C	0.409651	-3.079373	1.689432
C	0.729213	1.940336	-0.436847
C	-1.930665	-1.147152	1.164796
C	-2.018239	-2.336006	-0.904478
C	-3.983287	-1.159436	-0.120693
C	-3.253078	-0.766324	1.000222
C	-3.343671	-1.953664	-1.067707
C	-0.994072	3.542527	-0.012308
C	-5.401692	-0.712487	-0.312078
C	-1.010856	4.867259	0.718023
C	-2.163551	2.658538	0.371787
H	2.744807	0.731266	-1.713368
H	4.424113	1.204955	-0.010723
H	0.420401	-3.012252	-0.443260
H	4.957598	-0.319948	1.792608
H	3.650476	-1.413763	1.367846
H	3.294172	0.182479	2.027948
H	4.552613	-1.680089	-1.006894
H	4.929251	-0.247131	-1.968578
H	5.900835	-0.649147	-0.556798
H	0.965468	-0.510173	1.030862
H	2.306973	1.857451	0.856828
H	-0.234959	-3.954524	1.765742
H	1.445247	-3.415616	1.746157
H	0.213595	-2.442115	2.553149
H	-1.394890	-0.818418	2.048443
H	-1.545282	-2.955338	-1.657718
H	-3.725597	-0.148871	1.755364
H	-3.886384	-2.279952	-1.947212
H	-1.003165	3.726144	-1.089132
H	-5.914189	-0.583573	0.640961
H	-5.442460	0.247816	-0.830744
H	-5.970591	-1.425119	-0.908489
H	-1.914659	5.415240	0.453049
H	-1.010328	4.728457	1.800327
H	-0.156127	5.487156	0.446547
H	-3.097745	3.170277	0.138190
H	-2.158735	2.443375	1.441626
H	-2.164032	1.714614	-0.171127

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	1.229186
O2	C14	1.330251
O2	C20	1.446214
O3	C14	1.219444
N4	C9	1.454527
N4	H33	1.010015
N4	C8	1.335431
N5	H34	1.010000
N5	C6	1.444484
N5	C14	1.346637
C6	H24	1.093826
C6	C7	1.542392
C6	C8	1.527719
C7	C10	1.525551
C7	H25	1.095290
C7	C11	1.522960
C9	C13	1.522472
C9	H26	1.089651
C9	C12	1.513645
C10	H29	1.091578
C10	H27	1.090363
C10	H28	1.090992
C11	H30	1.090577
C11	H32	1.090745
C11	H31	1.091077
C12	C15	1.393380
C12	C16	1.389660
C13	H37	1.091120
C13	H36	1.090292
C13	H35	1.089603
C15	H38	1.084414
C15	C18	1.385962
C16	C19	1.389100
C16	H39	1.083804
C17	C18	1.394343
C17	C19	1.391669
C17	C21	1.499421
C18	H40	1.083864
C19	H41	1.083757
C20	C23	1.515469
C20	H42	1.092405
C20	C22	1.512805
C21	H43	1.089750
C21	H45	1.089585
C21	H44	1.092181
C22	H48	1.090199
C22	H46	1.089658
C22	H47	1.091168
C23	H51	1.088921
C23	H49	1.090487
C23	H50	1.091272

Solvation input


CPCM Dielectric	-0.05652178Eh
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	-1038.15512845	Eh
Nuclear Repulsion	2079.80159701	Eh
Electronic Energy	-3117.95672546	Eh
One Electron Energy	-5545.62232159	Eh
Two Electron Energy	2427.66559613	Eh
Potential Energy	-2071.55413777	Eh
Kinetic Energy	1033.39900932	Eh
Virial Ratio	2.00460240
Dispersion correction	-0.027295072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53229	-0.58676	-0.05447
y	4.03282	-2.47520	1.55762
z	9.97130	-6.74061	3.23069
μ [Debye]			9.11739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15512845	Eh
Final Single Point Energy	-1038.18242352
CPCM Dielectric	-0.05652178	Eh
Nuclear Repulsion	2079.80159701	Eh
Dispersion correction	-0.027295072	Eh

Report data

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