iprovalicarb_CONF216_water

Title:	iprovalicarb_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398953
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_CONF216_water
O	-0.589003	-0.060489	-1.346594
O	2.016663	3.686098	-0.944318
O	3.326759	2.150601	0.068525
N	0.562971	-1.751743	-0.397420
N	1.106841	1.789803	-0.282235
C	1.035936	0.494692	0.343646
C	0.400076	0.530619	1.752842
C	0.262038	-0.458679	-0.557247
C	-0.232941	-2.822506	-0.976021
C	1.227258	1.397321	2.693352
C	-1.056070	0.981860	1.740346
C	-1.577225	-2.943434	-0.290100
C	0.553561	-4.123604	-0.902084
C	2.238568	2.511692	-0.347833
C	-1.662471	-3.074796	1.093816
C	-2.756342	-2.944369	-1.026335
C	-4.078123	-3.227342	0.983110
C	-2.893444	-3.213645	1.718128
C	-3.987446	-3.085682	-0.400114
C	3.135355	4.572552	-1.168727
C	-5.407889	-3.405154	1.654561
C	2.547104	5.957904	-1.331113
C	3.922357	4.135446	-2.389371
H	2.055342	0.119840	0.451273
H	0.435126	-0.496945	2.129520
H	-0.402005	-2.584362	-2.028432
H	2.270601	1.080470	2.725650
H	0.831645	1.332112	3.707796
H	1.200793	2.449429	2.403721
H	-1.436396	1.037549	2.761115
H	-1.170811	1.975236	1.301518
H	-1.704883	0.294552	1.195876
H	1.231533	-2.002328	0.317850
H	0.257251	2.191176	-0.649761
H	-0.022658	-4.934265	-1.345399
H	1.495134	-4.043109	-1.446459
H	0.776401	-4.396670	0.131144
H	-0.762323	-3.069673	1.698876
H	-2.714013	-2.833405	-2.104232
H	-2.934332	-3.315955	2.796733
H	-4.891692	-3.080041	-0.998122
H	3.780420	4.559836	-0.287297
H	-6.140277	-2.681531	1.294441
H	-5.818857	-4.397690	1.459253
H	-5.328534	-3.291927	2.735414
H	1.976965	6.257318	-0.451308
H	3.353197	6.679202	-1.463986
H	1.896963	6.019177	-2.205385
H	4.354406	3.142504	-2.267817
H	4.744155	4.831398	-2.559845
H	3.294783	4.133590	-3.282094

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	1.227149
O2	C14	1.335764
O2	C20	1.444864
O3	C14	1.219795
N4	H33	1.010633
N4	C9	1.454231
N4	C8	1.337206
N5	C6	1.440162
N5	C14	1.343962
N5	H34	1.008949
C6	H24	1.091461
C6	C8	1.522972
C6	C7	1.546429
C7	H25	1.094990
C7	C11	1.524512
C7	C10	1.523142
C9	C12	1.514005
C9	H26	1.092183
C9	C13	1.522139
C10	H29	1.091567
C10	H27	1.090872
C10	H28	1.090806
C11	H32	1.090779
C11	H31	1.092031
C11	H30	1.090742
C12	C16	1.390093
C12	C15	1.392748
C13	H37	1.091688
C13	H36	1.090589
C13	H35	1.088911
C15	H38	1.084615
C15	C18	1.387205
C16	C19	1.388430
C16	H39	1.084420
C17	C19	1.393413
C17	C21	1.500247
C17	C18	1.394239
C18	H40	1.084218
C19	H41	1.084115
C20	C22	1.513806
C20	H42	1.092332
C20	C23	1.516709
C21	H44	1.091864
C21	H45	1.089661
C21	H43	1.090738
C22	H46	1.090305
C22	H48	1.091233
C22	H47	1.089822
C23	H50	1.090304
C23	H49	1.089668
C23	H51	1.091241

Solvation input


CPCM Dielectric	-0.04858832Eh
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	-1038.15831839	Eh
Nuclear Repulsion	1987.81678085	Eh
Electronic Energy	-3025.97509924	Eh
One Electron Energy	-5361.56238291	Eh
Two Electron Energy	2335.58728367	Eh
Potential Energy	-2071.53558729	Eh
Kinetic Energy	1033.37726890	Eh
Virial Ratio	2.00462663
Dispersion correction	-0.025060036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66534	-0.80593	-0.14060
y	5.30718	-6.34994	-1.04276
z	6.25935	-5.22100	1.03834
μ [Debye]			3.75745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15831839	Eh
Final Single Point Energy	-1038.18337843
CPCM Dielectric	-0.04858832	Eh
Nuclear Repulsion	1987.81678085	Eh
Dispersion correction	-0.025060036	Eh

Report data

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