iprovalicarb_CONF183_water

Title:	iprovalicarb_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398964
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_CONF183_water
O	0.991946	-1.273786	-0.220450
O	3.168952	2.927877	0.758221
O	0.994224	3.523401	0.865914
N	-0.724794	-0.628184	1.094338
N	1.647611	1.510369	0.029417
C	0.334277	1.025108	-0.333037
C	0.077188	1.069201	-1.847027
C	0.223927	-0.403403	0.183384
C	-1.044271	-1.959249	1.587947
C	-1.286554	0.468435	-2.172446
C	0.174074	2.493522	-2.377176
C	-1.800472	-2.758743	0.549647
C	-1.822644	-1.838889	2.888683
C	1.864462	2.723509	0.566477
C	-2.993907	-2.282681	0.015561
C	-1.327808	-3.991475	0.114807
C	-3.230758	-4.264865	-1.355775
C	-3.697240	-3.026023	-0.920830
C	-2.033855	-4.735029	-0.820380
C	3.602072	4.193919	1.302061
C	-3.982993	-5.066689	-2.375546
C	3.686600	5.231773	0.201786
C	4.942120	3.936640	1.955430
H	-0.405118	1.656752	0.161934
H	0.849103	0.464893	-2.335098
H	-0.103258	-2.470449	1.799321
H	-1.347285	-0.594134	-1.931477
H	-1.499788	0.564793	-3.237572
H	-2.084472	0.979900	-1.629379
H	-0.005672	2.506092	-3.452974
H	-0.570812	3.142006	-1.911348
H	1.157681	2.933981	-2.212101
H	-1.362982	0.120586	1.322479
H	2.443966	0.950326	-0.240037
H	-2.064011	-2.828937	3.272407
H	-1.237706	-1.317942	3.647040
H	-2.759274	-1.297031	2.746395
H	-3.385070	-1.321358	0.329177
H	-0.398587	-4.380281	0.514926
H	-4.625309	-2.635295	-1.321062
H	-1.644068	-5.693749	-1.142654
H	2.889479	4.516636	2.063693
H	-4.183672	-6.078101	-2.019389
H	-4.938110	-4.604718	-2.621973
H	-3.414533	-5.164038	-3.302023
H	4.395135	4.929131	-0.571000
H	2.719655	5.413098	-0.267695
H	4.030547	6.178503	0.619087
H	4.864382	3.193537	2.749574
H	5.311096	4.859896	2.401533
H	5.683865	3.595895	1.231188

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	1.229025
O2	C20	1.444374
O2	C14	1.334251
O3	C14	1.219346
N4	H33	1.009945
N4	C9	1.455146
N4	C8	1.334330
N5	C14	1.344309
N5	C6	1.446270
N5	H34	1.010166
C6	H24	1.091181
C6	C7	1.536296
C6	C8	1.522994
C7	C11	1.522871
C7	H25	1.095105
C7	C10	1.525323
C9	C13	1.520613
C9	C12	1.512976
C9	H26	1.091563
C10	H27	1.091241
C10	H28	1.090526
C10	H29	1.092333
C11	H30	1.090783
C11	H32	1.090292
C11	H31	1.091963
C12	C15	1.391463
C12	C16	1.390009
C13	H37	1.091390
C13	H36	1.090249
C13	H35	1.088897
C15	H38	1.084207
C15	C18	1.387106
C16	C19	1.387786
C16	H39	1.083844
C17	C21	1.499571
C17	C19	1.392939
C17	C18	1.393382
C18	H40	1.083589
C19	H41	1.083946
C20	H42	1.091796
C20	C23	1.512882
C20	C22	1.514890
C21	H45	1.091322
C21	H44	1.089216
C21	H43	1.090905
C22	H48	1.090292
C22	H46	1.091243
C22	H47	1.090080
C23	H51	1.091247
C23	H49	1.090371
C23	H50	1.089749

Solvation input


CPCM Dielectric	-0.04688400Eh
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	-1038.15822833	Eh
Nuclear Repulsion	1979.80065613	Eh
Electronic Energy	-3017.95888446	Eh
One Electron Energy	-5345.47215406	Eh
Two Electron Energy	2327.51326960	Eh
Potential Energy	-2071.57030146	Eh
Kinetic Energy	1033.41207313	Eh
Virial Ratio	2.00459270
Dispersion correction	-0.024928680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99192	0.14866	-0.84326
y	7.84219	-7.75985	0.08234
z	-4.87743	5.27416	0.39673
μ [Debye]			2.37799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15822833	Eh
Final Single Point Energy	-1038.18315701
CPCM Dielectric	-0.046884	Eh
Nuclear Repulsion	1979.80065613	Eh
Dispersion correction	-0.024928680	Eh

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