iprovalicarb_CONF141_octanol

Title:	iprovalicarb_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399060
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_CONF141_octanol
O	0.780103	-0.928099	1.337636
O	1.784034	3.750674	0.462329
O	0.590243	2.770449	-1.180345
N	-0.619271	0.022480	-0.150096
N	2.082397	1.596955	0.068506
C	1.763031	0.300431	-0.494940
C	2.979480	-0.627345	-0.502173
C	0.599016	-0.282166	0.313751
C	-1.842672	-0.405398	0.499486
C	2.623859	-1.952015	-1.170087
C	4.159336	0.020663	-1.217163
C	-2.110795	-1.879181	0.278851
C	-2.997174	0.449552	-0.007367
C	1.410710	2.712138	-0.283393
C	-2.631594	-2.660427	1.303955
C	-1.888857	-2.477497	-0.956979
C	-2.699206	-4.606687	-0.133858
C	-2.923252	-4.001457	1.100345
C	-2.177898	-3.819271	-1.158072
C	1.068527	4.995079	0.313223
C	-2.980696	-6.064900	-0.341874
C	1.993085	6.076578	0.828832
C	-0.239721	4.935265	1.077175
H	1.452011	0.454600	-1.531334
H	3.268419	-0.827831	0.534639
H	-1.737367	-0.234122	1.574071
H	3.483691	-2.623126	-1.165222
H	2.333259	-1.800043	-2.212342
H	1.807845	-2.474224	-0.669569
H	5.006224	-0.667182	-1.247036
H	3.906045	0.276072	-2.249109
H	4.499440	0.930537	-0.722300
H	-0.694793	0.558573	-1.001094
H	2.645628	1.618163	0.906948
H	-3.924007	0.162356	0.488077
H	-2.818762	1.506451	0.198416
H	-3.141105	0.327323	-1.082810
H	-2.809770	-2.217808	2.277688
H	-1.481633	-1.897873	-1.777362
H	-3.325083	-4.587800	1.918927
H	-1.993550	-4.260319	-2.130968
H	0.870998	5.168370	-0.746981
H	-3.871863	-6.384029	0.199331
H	-3.126883	-6.299221	-1.396217
H	-2.151911	-6.680904	0.014677
H	1.511477	7.048952	0.722634
H	2.231081	5.935092	1.884688
H	2.925619	6.107361	0.263945
H	-0.067225	4.770077	2.142081
H	-0.895598	4.146667	0.707347
H	-0.772942	5.880433	0.967238

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	1.224076
O2	C20	1.443166
O2	C14	1.331927
O3	C14	1.217000
N4	H33	1.008611
N4	C9	1.449740
N4	C8	1.338726
N5	C14	1.348566
N5	H34	1.010279
N5	C6	1.449290
C6	H24	1.092984
C6	C7	1.529892
C6	C8	1.532427
C7	H25	1.094833
C7	C10	1.525558
C7	C11	1.524200
C9	H26	1.093233
C9	C12	1.514135
C9	C13	1.523389
C10	H29	1.090458
C10	H28	1.092630
C10	H27	1.090745
C11	H31	1.092842
C11	H30	1.091441
C11	H32	1.090152
C12	C15	1.390113
C12	C16	1.390868
C13	H35	1.089480
C13	H36	1.091427
C13	H37	1.091895
C15	C18	1.387401
C15	H38	1.084350
C16	H39	1.083893
C16	C19	1.387206
C17	C19	1.393126
C17	C21	1.499631
C17	C18	1.392752
C18	H40	1.084132
C19	H41	1.083990
C20	C22	1.513374
C20	H42	1.092282
C20	C23	1.516151
C21	H45	1.092462
C21	H44	1.089916
C21	H43	1.090378
C22	H47	1.091555
C22	H46	1.090291
C22	H48	1.090717
C23	H49	1.091360
C23	H50	1.090337
C23	H51	1.090758

Solvation input


CPCM Dielectric	-0.03526403Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.16563529	Eh
Nuclear Repulsion	2003.04842180	Eh
Electronic Energy	-3041.21405709	Eh
One Electron Energy	-5391.95949869	Eh
Two Electron Energy	2350.74544160	Eh
Potential Energy	-2071.56788778	Eh
Kinetic Energy	1033.40225249	Eh
Virial Ratio	2.00460942
Dispersion correction	-0.024534013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.71836	-2.90507	-0.18671
y	3.40752	-2.57427	0.83326
z	-2.84751	2.39540	-0.45211
μ [Debye]			2.45594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16563529	Eh
Final Single Point Energy	-1038.1901693
CPCM Dielectric	-0.03526403	Eh
Nuclear Repulsion	2003.0484218	Eh
Dispersion correction	-0.024534013	Eh

Report data

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