iprovalicarb_CONF229_octanol

Title:	iprovalicarb_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399037
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_CONF229_octanol
O	0.595446	-0.415920	-1.600145
O	3.256883	3.039327	-0.722495
O	2.793965	2.397240	1.392089
N	-0.014092	-1.367198	0.362105
N	1.455470	1.828436	-0.358637
C	0.550562	0.975438	0.365122
C	-0.827121	1.629468	0.612532
C	0.391121	-0.340330	-0.395685
C	-0.310005	-2.700741	-0.135225
C	-0.679002	2.877367	1.473158
C	-1.569085	1.945173	-0.681042
C	-1.788357	-3.005625	-0.027280
C	0.541076	-3.731505	0.596338
C	2.524086	2.420210	0.206154
C	-2.437860	-2.990193	1.204440
C	-2.532854	-3.320916	-1.158156
C	-4.539063	-3.601671	0.167011
C	-3.790407	-3.280861	1.298102
C	-3.886256	-3.615070	-1.062533
C	4.462680	3.719394	-0.321250
C	-5.994437	-3.949198	0.271358
C	4.141292	5.120866	0.158367
C	5.368844	3.717842	-1.534350
H	0.996908	0.762322	1.338902
H	-1.419258	0.901977	1.177428
H	-0.034845	-2.711197	-1.189716
H	-0.121553	3.661087	0.956583
H	-0.167163	2.663962	2.413159
H	-1.660129	3.286401	1.719649
H	-1.003216	2.632242	-1.314395
H	-1.791512	1.052576	-1.267548
H	-2.523213	2.425884	-0.459994
H	-0.122958	-1.212803	1.354386
H	1.359643	1.868982	-1.362432
H	0.332800	-4.733827	0.222009
H	1.602256	-3.528499	0.447596
H	0.342243	-3.727915	1.669765
H	-1.889895	-2.748951	2.109004
H	-2.051614	-3.335364	-2.129458
H	-4.272138	-3.258879	2.268926
H	-4.442399	-3.855495	-1.961541
H	4.940673	3.154986	0.482786
H	-6.139992	-5.031698	0.291775
H	-6.440309	-3.546185	1.180576
H	-6.561206	-3.566898	-0.578035
H	3.486573	5.115476	1.030101
H	5.061704	5.631970	0.443557
H	3.664407	5.707817	-0.628911
H	6.312244	4.205805	-1.288914
H	4.922617	4.257785	-2.371535
H	5.597646	2.702548	-1.861082

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	1.224004
O2	C20	1.441331
O2	C14	1.335173
O3	C14	1.216472
N4	C8	1.338993
N4	C9	1.453698
N4	H33	1.010105
N5	H34	1.009174
N5	C6	1.438851
N5	C14	1.345781
C6	H24	1.092195
C6	C8	1.528232
C6	C7	1.544985
C7	H25	1.094978
C7	C11	1.524308
C7	C10	1.523111
C9	C12	1.513318
C9	H26	1.089850
C9	C13	1.523810
C10	H27	1.091703
C10	H28	1.091386
C10	H29	1.091181
C11	H30	1.092432
C11	H32	1.091011
C11	H31	1.090959
C12	C15	1.392561
C12	C16	1.390167
C13	H37	1.091693
C13	H36	1.090614
C13	H35	1.090023
C15	H38	1.084758
C15	C18	1.386594
C16	H39	1.084079
C16	C19	1.388297
C17	C21	1.499926
C17	C18	1.393833
C17	C19	1.392162
C18	H40	1.083996
C19	H41	1.084119
C20	C22	1.515733
C20	H42	1.092478
C20	C23	1.514182
C21	H44	1.089908
C21	H43	1.092433
C21	H45	1.090343
C22	H47	1.090742
C22	H46	1.090232
C22	H48	1.091667
C23	H49	1.090115
C23	H51	1.090837
C23	H50	1.091575

Solvation input


CPCM Dielectric	-0.03698831Eh
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	-1038.16607136	Eh
Nuclear Repulsion	1955.62700665	Eh
Electronic Energy	-2993.79307801	Eh
One Electron Energy	-5296.70875590	Eh
Two Electron Energy	2302.91567790	Eh
Potential Energy	-2071.55488236	Eh
Kinetic Energy	1033.38881100	Eh
Virial Ratio	2.00462291
Dispersion correction	-0.023586484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78012	0.77079	-1.00933
y	8.47469	-9.12028	-0.64559
z	2.48524	-1.72858	0.75665
μ [Debye]			3.60188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16607136	Eh
Final Single Point Energy	-1038.18965784
CPCM Dielectric	-0.03698831	Eh
Nuclear Repulsion	1955.62700665	Eh
Dispersion correction	-0.023586484	Eh

Report data

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