iprovalicarb_CONF438_water

Title:	iprovalicarb_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398921
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_CONF438_water
O	2.047577	-1.759205	-1.675089
O	-0.204091	2.315837	0.365802
O	0.122984	1.210861	-1.577271
N	1.171627	-1.330583	0.369739
N	1.757998	1.349135	-0.020341
C	2.580707	0.357624	-0.678499
C	3.991556	0.318791	-0.063532
C	1.899871	-1.015751	-0.708794
C	0.217240	-2.430671	0.451122
C	4.037300	-0.173474	1.379229
C	4.942618	-0.498659	-0.929824
C	-1.174800	-1.841812	0.336665
C	0.459740	-3.245808	1.710002
C	0.518665	1.601831	-0.492958
C	-1.930767	-1.487222	1.447086
C	-1.681725	-1.541338	-0.927067
C	-3.648399	-0.516797	0.039810
C	-3.150471	-0.836091	1.298114
C	-2.894979	-0.891316	-1.073503
C	-1.554709	2.680516	-0.005324
C	-4.945516	0.216346	-0.125686
C	-1.536753	3.936521	-0.852212
C	-2.319129	2.860738	1.287674
H	2.699737	0.644376	-1.725941
H	4.338344	1.356887	-0.080775
H	0.391254	-3.070807	-0.413513
H	5.044617	-0.044033	1.775927
H	3.795308	-1.234492	1.451347
H	3.364284	0.369254	2.045439
H	4.940993	-0.157177	-1.965846
H	5.961028	-0.405264	-0.552495
H	4.691993	-1.560200	-0.923884
H	1.082568	-0.635559	1.098174
H	1.984776	1.634751	0.921545
H	-0.285456	-4.034866	1.808347
H	1.442328	-3.714665	1.669383
H	0.422326	-2.631114	2.610213
H	-1.574914	-1.703738	2.446711
H	-1.109082	-1.808541	-1.807960
H	-3.716223	-0.562391	2.181005
H	-3.258904	-0.659781	-2.067963
H	-2.000022	1.857706	-0.568897
H	-5.326408	0.576779	0.828958
H	-4.831579	1.076181	-0.787462
H	-5.712066	-0.423906	-0.566466
H	-1.092426	4.771921	-0.308579
H	-0.984968	3.794884	-1.781473
H	-2.557679	4.213738	-1.115714
H	-3.360843	3.088592	1.061633
H	-1.918055	3.682844	1.882978
H	-2.303385	1.953293	1.892067

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	1.228115
O2	C14	1.330282
O2	C20	1.447375
O3	C14	1.218670
N4	C9	1.458654
N4	C8	1.338914
N4	H33	1.010746
N5	H34	1.010027
N5	C14	1.350248
N5	C6	1.446761
C6	C7	1.539541
C6	H24	1.092488
C6	C8	1.533171
C7	C10	1.525115
C7	H25	1.094624
C7	C11	1.524206
C9	C13	1.519221
C9	H26	1.089793
C9	C12	1.515794
C10	H29	1.091485
C10	H27	1.090326
C10	H28	1.090651
C11	H31	1.090073
C11	H32	1.090742
C11	H30	1.090850
C12	C15	1.389336
C12	C16	1.394373
C13	H37	1.090701
C13	H36	1.089475
C13	H35	1.089771
C15	H38	1.082941
C15	C18	1.390627
C16	C19	1.384181
C16	H39	1.084108
C17	C21	1.499133
C17	C19	1.395483
C17	C18	1.390399
C18	H40	1.083736
C19	H41	1.083974
C20	C23	1.512832
C20	C22	1.514956
C20	H42	1.092215
C21	H44	1.090984
C21	H43	1.089190
C21	H45	1.091700
C22	H46	1.091264
C22	H47	1.089979
C22	H48	1.090217
C23	H50	1.091378
C23	H51	1.090411
C23	H49	1.090037

Solvation input


CPCM Dielectric	-0.05357998Eh
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	-1038.15355241	Eh
Nuclear Repulsion	2132.27660202	Eh
Electronic Energy	-3170.43015443	Eh
One Electron Energy	-5650.36358724	Eh
Two Electron Energy	2479.93343281	Eh
Potential Energy	-2071.55098308	Eh
Kinetic Energy	1033.39743067	Eh
Virial Ratio	2.00460241
Dispersion correction	-0.030062661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30596	-0.74302	-0.43707
y	5.60778	-4.13628	1.47150
z	8.99068	-5.73853	3.25216
μ [Debye]			9.14088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15355241	Eh
Final Single Point Energy	-1038.18361507
CPCM Dielectric	-0.05357998	Eh
Nuclear Repulsion	2132.27660202	Eh
Dispersion correction	-0.030062661	Eh

Report data

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