iprovalicarb_CONF349_water

Title:	iprovalicarb_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398941
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_CONF349_water
O	1.254306	-1.918123	-1.554998
O	0.640462	2.957830	0.553653
O	-0.068549	1.647017	-1.147712
N	0.858784	-1.154323	0.530360
N	1.924147	1.293916	-0.134152
C	2.266531	0.164707	-0.963299
C	3.759695	-0.192036	-0.843940
C	1.396660	-1.059820	-0.686919
C	-0.049614	-2.218976	0.917713
C	4.632850	0.975274	-1.291681
C	4.166120	-0.682418	0.541515
C	-1.424901	-2.016618	0.321383
C	-0.109070	-2.293947	2.436908
C	0.760456	1.950296	-0.306678
C	-2.109549	-0.816120	0.499282
C	-2.051761	-3.036081	-0.380249
C	-4.031260	-1.679094	-0.695905
C	-3.390658	-0.652064	-0.000288
C	-3.339117	-2.871083	-0.878972
C	-0.516594	3.820898	0.470039
C	-5.416340	-1.488981	-1.238751
C	-0.117282	5.109915	1.155047
C	-1.720819	3.174792	1.125457
H	2.086186	0.422523	-2.010879
H	3.915082	-1.012330	-1.549634
H	0.353992	-3.162480	0.543774
H	4.599520	1.808195	-0.586956
H	4.329927	1.351281	-2.270153
H	5.673525	0.658385	-1.365960
H	3.977154	0.058399	1.321420
H	3.654210	-1.602424	0.822908
H	5.235787	-0.893839	0.558091
H	0.998935	-0.395786	1.181782
H	2.579786	1.626053	0.557657
H	-0.779536	-3.094183	2.746450
H	0.876171	-2.498854	2.856916
H	-0.478484	-1.361501	2.867851
H	-1.646469	-0.001376	1.044862
H	-1.534847	-3.976084	-0.535329
H	-3.906356	0.288505	0.157781
H	-3.809422	-3.685343	-1.417541
H	-0.728739	4.022871	-0.582507
H	-6.071152	-1.015018	-0.506964
H	-5.410026	-0.847348	-2.122259
H	-5.867174	-2.437645	-1.527637
H	0.755989	5.561688	0.683896
H	-0.936483	5.825281	1.088376
H	0.101399	4.949870	2.212038
H	-2.045901	2.275406	0.603718
H	-2.555452	3.876364	1.115675
H	-1.512679	2.918847	2.165632

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	1.229028
O2	C14	1.330298
O2	C20	1.445910
O3	C14	1.219248
N4	C8	1.334170
N4	H33	1.009639
N4	C9	1.452142
N5	C14	1.347136
N5	H34	1.009345
N5	C6	1.442160
C6	H24	1.093809
C6	C7	1.539822
C6	C8	1.527262
C7	C11	1.524841
C7	H25	1.093175
C7	C10	1.524954
C9	H26	1.092212
C9	C13	1.522205
C9	C12	1.512605
C10	H27	1.091561
C10	H29	1.090385
C10	H28	1.091124
C11	H30	1.092140
C11	H32	1.090487
C11	H31	1.089791
C12	C16	1.387280
C12	C15	1.393408
C13	H35	1.088907
C13	H37	1.091620
C13	H36	1.090456
C15	H38	1.084393
C15	C18	1.384819
C16	C19	1.390408
C16	H39	1.083908
C17	C21	1.499757
C17	C19	1.390472
C17	C18	1.396082
C18	H40	1.084251
C19	H41	1.083634
C20	H42	1.092544
C20	C22	1.513357
C20	C23	1.515646
C21	H44	1.091934
C21	H43	1.090382
C21	H45	1.089344
C22	H47	1.089626
C22	H46	1.090268
C22	H48	1.091176
C23	H51	1.091235
C23	H50	1.090372
C23	H49	1.089397

Solvation input


CPCM Dielectric	-0.05797277Eh
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	-1038.15752368	Eh
Nuclear Repulsion	2066.21192834	Eh
Electronic Energy	-3104.36945202	Eh
One Electron Energy	-5518.49943944	Eh
Two Electron Energy	2414.12998742	Eh
Potential Energy	-2071.56246140	Eh
Kinetic Energy	1033.40493772	Eh
Virial Ratio	2.00459896
Dispersion correction	-0.026635688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22422	-2.36990	0.85432
y	8.37173	-6.67246	1.69927
z	9.04911	-6.17831	2.87080
μ [Debye]			8.75312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15752368	Eh
Final Single Point Energy	-1038.18415937
CPCM Dielectric	-0.05797277	Eh
Nuclear Repulsion	2066.21192834	Eh
Dispersion correction	-0.026635688	Eh

Report data

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