iprovalicarb_CONF213_octanol

Title:	iprovalicarb_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399043
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_CONF213_octanol
O	0.159277	-0.154676	-1.725897
O	2.904460	3.260439	-1.002480
O	3.122770	2.203062	0.978129
N	0.209201	-1.513391	0.083606
N	1.314440	1.875574	-0.363146
C	0.704553	0.822827	0.405585
C	-0.541097	1.289986	1.193198
C	0.340007	-0.329604	-0.528112
C	-0.281234	-2.725083	-0.552179
C	-0.162185	2.358209	2.210251
C	-1.665056	1.775376	0.285959
C	-1.710063	-3.011206	-0.140700
C	0.649367	-3.889793	-0.240808
C	2.500281	2.426997	-0.042857
C	-2.045450	-3.217205	1.194675
C	-2.723553	-3.082517	-1.090103
C	-4.371174	-3.565847	0.616414
C	-3.354020	-3.487842	1.565338
C	-4.032129	-3.356948	-0.718021
C	4.134124	3.991267	-0.822808
C	-5.782512	-3.881596	1.013048
C	3.880655	5.247391	-0.013826
C	4.653176	4.291509	-2.212892
H	1.439344	0.466134	1.131012
H	-0.903482	0.417249	1.746238
H	-0.262351	-2.547780	-1.627447
H	0.179026	3.275097	1.726513
H	0.627075	2.017835	2.882337
H	-1.026209	2.618434	2.823827
H	-2.512567	2.109740	0.886026
H	-1.352349	2.622504	-0.327643
H	-2.035824	0.995565	-0.380125
H	0.389848	-1.559170	1.076411
H	0.917743	2.082048	-1.268299
H	0.293648	-4.800346	-0.722729
H	1.656150	-3.685548	-0.606934
H	0.710635	-4.082360	0.831880
H	-1.283042	-3.168271	1.964621
H	-2.489920	-2.921634	-2.136328
H	-3.587573	-3.641650	2.612481
H	-4.801449	-3.405948	-1.480427
H	4.854817	3.356431	-0.302851
H	-6.494030	-3.198893	0.546656
H	-6.062801	-4.891551	0.706159
H	-5.919162	-3.819321	2.092320
H	3.503878	5.021359	0.983931
H	4.811792	5.802393	0.106464
H	3.163792	5.901326	-0.513725
H	4.831663	3.376119	-2.778363
H	5.601514	4.824622	-2.141976
H	3.959637	4.917490	-2.777163

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	1.223909
O2	C20	1.441688
O2	C14	1.333740
O3	C14	1.216574
N4	H33	1.010144
N4	C8	1.338903
N4	C9	1.453598
N5	H34	1.009605
N5	C6	1.439161
N5	C14	1.346429
C6	H24	1.092425
C6	C8	1.527344
C6	C7	1.546032
C7	C11	1.523801
C7	H25	1.094918
C7	C10	1.522850
C9	C12	1.514178
C9	H26	1.089951
C9	C13	1.522997
C10	H27	1.091380
C10	H29	1.091206
C10	H28	1.091094
C11	H30	1.090942
C11	H32	1.090524
C11	H31	1.091750
C12	C16	1.390544
C12	C15	1.392173
C13	H35	1.089904
C13	H36	1.090585
C13	H37	1.091556
C15	C18	1.386719
C15	H38	1.084655
C16	C19	1.387850
C16	H39	1.083999
C17	C21	1.499630
C17	C19	1.392590
C17	C18	1.393249
C18	H40	1.083841
C19	H41	1.084213
C20	C23	1.513900
C20	C22	1.515436
C20	H42	1.092140
C21	H45	1.089669
C21	H44	1.092132
C21	H43	1.090808
C22	H48	1.091523
C22	H47	1.090648
C22	H46	1.090216
C23	H50	1.090222
C23	H49	1.090667
C23	H51	1.091444

Solvation input


CPCM Dielectric	-0.03694056Eh
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	-1038.16618014	Eh
Nuclear Repulsion	1962.57862866	Eh
Electronic Energy	-3000.74480880	Eh
One Electron Energy	-5310.64713117	Eh
Two Electron Energy	2309.90232237	Eh
Potential Energy	-2071.56277403	Eh
Kinetic Energy	1033.39659389	Eh
Virial Ratio	2.00461545
Dispersion correction	-0.023854109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63973	0.85559	-0.78414
y	7.83239	-8.63594	-0.80355
z	4.82274	-3.93909	0.88365
μ [Debye]			3.63166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16618014	Eh
Final Single Point Energy	-1038.19003425
CPCM Dielectric	-0.03694056	Eh
Nuclear Repulsion	1962.57862866	Eh
Dispersion correction	-0.023854109	Eh

Report data

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