iprovalicarb_CONF253_octanol

Title:	iprovalicarb_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399032
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_CONF253_octanol
O	0.527095	-0.709568	-1.367421
O	3.191550	3.113052	-0.646072
O	2.126176	3.031163	1.343401
N	0.244212	-1.354641	0.779596
N	1.543674	1.671390	-0.378959
C	0.465695	1.005177	0.311181
C	-0.889027	1.727271	0.136927
C	0.415853	-0.436111	-0.178113
C	0.045232	-2.770986	0.515616
C	-1.313518	1.893275	-1.316573
C	-1.988485	1.057401	0.953015
C	-1.414401	-3.074439	0.253189
C	0.612150	-3.583588	1.670903
C	2.273025	2.641994	0.199294
C	-2.370879	-2.917595	1.255846
C	-1.837765	-3.509600	-0.994773
C	-4.133461	-3.644003	-0.237121
C	-3.704521	-3.198918	1.014327
C	-3.177619	-3.793468	-1.235406
C	4.076495	4.157566	-0.193305
C	-5.583745	-3.929277	-0.490085
C	3.396780	5.508315	-0.299289
C	5.313378	4.066773	-1.061260
H	0.701125	1.009453	1.377647
H	-0.725125	2.726595	0.554285
H	0.613078	-3.014821	-0.383509
H	-2.185892	2.546176	-1.374326
H	-1.589982	0.944047	-1.777566
H	-0.532615	2.350322	-1.926340
H	-2.888384	1.674041	0.953437
H	-2.266836	0.083565	0.545167
H	-1.693779	0.912313	1.994736
H	0.129897	-1.039208	1.731947
H	1.708283	1.440489	-1.347723
H	1.677555	-3.386009	1.794672
H	0.113964	-3.354214	2.614699
H	0.487290	-4.648990	1.480265
H	-2.076992	-2.571643	2.240719
H	-1.115236	-3.636420	-1.792891
H	-4.426694	-3.073575	1.813329
H	-3.478855	-4.136709	-2.218402
H	4.354134	3.963336	0.845438
H	-5.730947	-4.470132	-1.424464
H	-6.021083	-4.524098	0.312948
H	-6.163232	-3.005514	-0.552793
H	3.112972	5.726864	-1.330457
H	2.505269	5.570255	0.324542
H	4.081277	6.290680	0.031096
H	5.084882	4.260431	-2.110915
H	5.785042	3.086122	-0.985349
H	6.042649	4.808998	-0.736267

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	1.225401
O2	C14	1.334252
O2	C20	1.441921
O3	C14	1.217373
N4	H33	1.009722
N4	C8	1.338045
N4	C9	1.454411
N5	C14	1.344768
N5	H34	1.009413
N5	C6	1.442973
C6	C8	1.522893
C6	H24	1.092152
C6	C7	1.545010
C7	C10	1.523290
C7	C11	1.524314
C7	H25	1.095308
C9	C12	1.513764
C9	H26	1.091023
C9	C13	1.521974
C10	H27	1.091170
C10	H28	1.090862
C10	H29	1.091108
C11	H31	1.091868
C11	H32	1.092284
C11	H30	1.090900
C12	C15	1.394551
C12	C16	1.387808
C13	H36	1.091583
C13	H35	1.090616
C13	H37	1.089502
C15	H38	1.084448
C15	C18	1.384224
C16	C19	1.390573
C16	H39	1.084031
C17	C21	1.499565
C17	C18	1.395784
C17	C19	1.390161
C18	H40	1.084273
C19	H41	1.083900
C20	C22	1.515839
C20	H42	1.092610
C20	C23	1.513760
C21	H44	1.090843
C21	H45	1.092280
C21	H43	1.089613
C22	H47	1.089859
C22	H48	1.090773
C22	H46	1.091613
C23	H51	1.090117
C23	H50	1.090828
C23	H49	1.091554

Solvation input


CPCM Dielectric	-0.03619786Eh
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	-1038.16540143	Eh
Nuclear Repulsion	1977.26589949	Eh
Electronic Energy	-3015.43130091	Eh
One Electron Energy	-5340.14312114	Eh
Two Electron Energy	2324.71182022	Eh
Potential Energy	-2071.56105015	Eh
Kinetic Energy	1033.39564872	Eh
Virial Ratio	2.00461561
Dispersion correction	-0.024768006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80628	3.33039	-0.47589
y	6.84558	-7.40099	-0.55541
z	0.67103	0.20155	0.87258
μ [Debye]			2.89403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16540143	Eh
Final Single Point Energy	-1038.19016943
CPCM Dielectric	-0.03619786	Eh
Nuclear Repulsion	1977.26589949	Eh
Dispersion correction	-0.024768006	Eh

Report data

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