iprovalicarb_CONF401_water

Title:	iprovalicarb_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398929
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_CONF401_water
O	2.043760	-2.053479	-1.498305
O	0.308357	2.684336	0.329498
O	0.216159	1.391706	-1.522993
N	0.942568	-1.302210	0.334335
N	1.928160	1.226163	-0.048897
C	2.578920	0.146440	-0.748869
C	4.035305	-0.035490	-0.284448
C	1.815010	-1.175978	-0.667465
C	0.018025	-2.411898	0.512067
C	4.841945	1.235042	-0.526749
C	4.165540	-0.505943	1.160187
C	-1.391414	-1.915262	0.245328
C	0.217776	-3.049626	1.876664
C	0.764704	1.742737	-0.491861
C	-1.722757	-1.485258	-1.041385
C	-2.366401	-1.835647	1.229530
C	-3.968356	-0.917170	-0.339972
C	-2.984694	-0.997718	-1.328566
C	-3.635874	-1.343548	0.938848
C	-0.993969	3.257961	0.074961
C	-5.329805	-0.376783	-0.658413
C	-1.009041	4.594228	0.784516
C	-2.077720	2.322102	0.574118
H	2.617205	0.390442	-1.814059
H	4.445330	-0.816852	-0.929434
H	0.264661	-3.152939	-0.249137
H	5.902241	1.045587	-0.357599
H	4.546660	2.043877	0.143747
H	4.728012	1.591278	-1.551802
H	3.702376	-1.479382	1.323480
H	5.219996	-0.606357	1.420173
H	3.728789	0.197642	1.872646
H	0.827853	-0.523202	0.967561
H	2.306640	1.552390	0.828675
H	0.058919	-2.336682	2.686996
H	-0.467254	-3.884689	2.019952
H	1.233543	-3.433748	1.963012
H	-0.984097	-1.540295	-1.833262
H	-2.155799	-2.158996	2.240784
H	-3.212807	-0.673465	-2.337586
H	-4.376846	-1.295931	1.728319
H	-1.107098	3.422067	-0.998830
H	-5.279260	0.673400	-0.952148
H	-5.789184	-0.916305	-1.487853
H	-5.999308	-0.448759	0.197751
H	-0.220023	5.251974	0.418547
H	-1.962708	5.089886	0.603554
H	-0.892971	4.477725	1.863270
H	-3.056916	2.760618	0.378587
H	-1.992283	2.159114	1.649735
H	-2.048347	1.353587	0.074555

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	1.229890
O2	C14	1.330222
O2	C20	1.445644
O3	C14	1.219573
N4	C9	1.455258
N4	C8	1.334426
N4	H33	1.010440
N5	H34	1.009853
N5	C6	1.441961
N5	C14	1.347849
C6	C7	1.539429
C6	H24	1.093450
C6	C8	1.529371
C7	C10	1.524346
C7	C11	1.524879
C7	H25	1.093002
C9	H26	1.090597
C9	C13	1.519448
C9	C12	1.517997
C10	H27	1.090290
C10	H29	1.091155
C10	H28	1.091317
C11	H31	1.090666
C11	H30	1.090307
C11	H32	1.092420
C12	C16	1.387657
C12	C15	1.396539
C13	H37	1.089398
C13	H35	1.090946
C13	H36	1.089554
C15	C18	1.382987
C15	H38	1.084305
C16	H39	1.082378
C16	C19	1.392199
C17	C18	1.396924
C17	C19	1.388425
C17	C21	1.498988
C18	H40	1.084111
C19	H41	1.083776
C20	H42	1.092134
C20	C22	1.513045
C20	C23	1.516412
C21	H45	1.089234
C21	H43	1.091659
C21	H44	1.090910
C22	H46	1.090464
C22	H47	1.089910
C22	H48	1.091217
C23	H50	1.091245
C23	H51	1.090159
C23	H49	1.090575

Solvation input


CPCM Dielectric	-0.05098468Eh
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	-1038.15600506	Eh
Nuclear Repulsion	2093.10599638	Eh
Electronic Energy	-3131.26200144	Eh
One Electron Energy	-5571.86017189	Eh
Two Electron Energy	2440.59817045	Eh
Potential Energy	-2071.54360725	Eh
Kinetic Energy	1033.38760219	Eh
Virial Ratio	2.00461434
Dispersion correction	-0.028132546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35608	-0.68171	-0.32563
y	7.65154	-6.03297	1.61857
z	10.32231	-7.34408	2.97823
μ [Debye]			8.65544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15600506	Eh
Final Single Point Energy	-1038.1841376
CPCM Dielectric	-0.05098468	Eh
Nuclear Repulsion	2093.10599638	Eh
Dispersion correction	-0.028132546	Eh

Report data

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