iprovalicarb_CONF402_octanol

Title:	iprovalicarb_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399007
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_CONF402_octanol
O	2.064283	-2.232294	-1.306981
O	0.342771	2.700622	0.060224
O	0.183476	1.219984	-1.639684
N	0.929887	-1.284870	0.408954
N	1.924562	1.178212	-0.192066
C	2.566706	0.047522	-0.813662
C	4.033657	-0.079273	-0.368376
C	1.817564	-1.269418	-0.590399
C	0.006737	-2.371036	0.695370
C	4.826125	1.167325	-0.747927
C	4.191581	-0.404744	1.113571
C	-1.405838	-1.877360	0.440167
C	0.252752	-2.919038	2.091458
C	0.763323	1.671049	-0.671280
C	-2.316794	-1.617117	1.454187
C	-1.799478	-1.624249	-0.875561
C	-3.979361	-0.870258	-0.143196
C	-3.584855	-1.120525	1.164745
C	-3.060728	-1.134887	-1.161706
C	-0.974488	3.235156	-0.192947
C	-5.338209	-0.323737	-0.464507
C	-0.989337	4.611557	0.435449
C	-2.033529	2.318262	0.389312
H	2.571097	0.193513	-1.898090
H	4.438084	-0.917650	-0.941565
H	0.220523	-3.162622	-0.024188
H	4.541793	2.036574	-0.151070
H	4.688534	1.426558	-1.799607
H	5.892297	1.001868	-0.586470
H	3.715622	-1.348756	1.384318
H	5.249851	-0.496217	1.363887
H	3.779705	0.373725	1.761050
H	0.808852	-0.441238	0.950154
H	2.352258	1.627413	0.604340
H	0.148201	-2.150454	2.858954
H	-0.439940	-3.728087	2.323927
H	1.265208	-3.317475	2.157882
H	-2.055726	-1.799318	2.489264
H	-1.108795	-1.820040	-1.688542
H	-4.274589	-0.927109	1.978393
H	-3.337847	-0.950886	-2.193884
H	-1.118864	3.330358	-1.272004
H	-5.887131	-0.986579	-1.136074
H	-5.940412	-0.189671	0.433751
H	-5.268185	0.645438	-0.962601
H	-1.956754	5.083222	0.260464
H	-0.833552	4.560879	1.514941
H	-0.223558	5.258571	0.004823
H	-1.917173	2.214917	1.469909
H	-2.008636	1.324714	-0.057465
H	-3.023929	2.734247	0.198188

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	1.225353
O2	C14	1.331158
O2	C20	1.443951
O3	C14	1.215520
N4	C9	1.453959
N4	C8	1.336756
N4	H33	1.009585
N5	H34	1.009439
N5	C6	1.441246
N5	C14	1.349448
C6	C7	1.538279
C6	H24	1.094220
C6	C8	1.531467
C7	C10	1.525146
C7	C11	1.525463
C7	H25	1.093153
C9	H26	1.090906
C9	C13	1.519833
C9	C12	1.517963
C10	H29	1.090948
C10	H28	1.091863
C10	H27	1.092097
C11	H31	1.091312
C11	H30	1.091329
C11	H32	1.093108
C12	C15	1.387733
C12	C16	1.396481
C13	H37	1.090060
C13	H35	1.091193
C13	H36	1.090149
C15	H38	1.082930
C15	C18	1.392250
C16	C19	1.382789
C16	H39	1.084581
C17	C21	1.499465
C17	C19	1.396881
C17	C18	1.388877
C18	H40	1.084051
C19	H41	1.084455
C20	H42	1.092827
C20	C22	1.513136
C20	C23	1.517000
C21	H45	1.091925
C21	H44	1.089720
C21	H43	1.091640
C22	H46	1.090405
C22	H47	1.091852
C22	H48	1.091093
C23	H49	1.091746
C23	H50	1.089664
C23	H51	1.091084

Solvation input


CPCM Dielectric	-0.04000014Eh
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	-1038.16485226	Eh
Nuclear Repulsion	2095.00354520	Eh
Electronic Energy	-3133.16839746	Eh
One Electron Energy	-5575.53790479	Eh
Two Electron Energy	2442.36950732	Eh
Potential Energy	-2071.55278075	Eh
Kinetic Energy	1033.38792849	Eh
Virial Ratio	2.00462259
Dispersion correction	-0.028293528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53237	-0.82031	-0.28795
y	8.64577	-6.82643	1.81934
z	9.50614	-7.02793	2.47820
μ [Debye]			7.84851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16485226	Eh
Final Single Point Energy	-1038.19314579
CPCM Dielectric	-0.04000014	Eh
Nuclear Repulsion	2095.0035452	Eh
Dispersion correction	-0.028293528	Eh

Report data

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