iprovalicarb_CONF245_octanol

Title:	iprovalicarb_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399035
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_CONF245_octanol
O	-0.145717	-0.259868	-1.613672
O	2.575888	3.532519	-1.017976
O	2.681303	2.685226	1.071967
N	0.608401	-1.623577	0.020334
N	1.336209	1.775643	-0.511671
C	0.769879	0.766879	0.351702
C	-0.419681	1.301893	1.184632
C	0.369208	-0.419885	-0.513333
C	0.137586	-2.868065	-0.569797
C	-1.588075	1.790012	0.337695
C	-0.884328	0.291182	2.225416
C	-1.303855	-3.127858	-0.185517
C	1.070119	-4.002359	-0.172358
C	2.230836	2.671494	-0.058863
C	-2.316755	-3.066735	-1.136346
C	-1.654920	-3.402673	1.132960
C	-3.996182	-3.562590	0.535444
C	-3.641042	-3.283727	-0.782021
C	-2.979078	-3.616263	1.486040
C	3.506547	4.585933	-0.694457
C	-5.427801	-3.805218	0.911181
C	2.776751	5.745235	-0.045414
C	4.175853	4.978617	-1.994161
H	1.545039	0.451793	1.054294
H	-0.012728	2.163934	1.722763
H	0.188342	-2.752406	-1.653546
H	-2.311283	2.308159	0.969598
H	-2.116375	0.968826	-0.149001
H	-1.275452	2.495632	-0.433501
H	-1.389229	-0.565147	1.774493
H	-0.053353	-0.086675	2.825315
H	-1.593781	0.756025	2.911548
H	1.002176	-1.669351	0.949094
H	0.965053	1.870517	-1.445592
H	2.084051	-3.807607	-0.523649
H	1.108355	-4.142291	0.909458
H	0.734879	-4.938821	-0.616848
H	-2.070244	-2.848892	-2.169162
H	-0.892892	-3.446954	1.903136
H	-4.410440	-3.230700	-1.544244
H	-3.225002	-3.827169	2.520417
H	4.262427	4.195883	-0.009173
H	-5.550898	-3.886774	1.990830
H	-6.075572	-2.999107	0.563050
H	-5.804120	-4.728989	0.467074
H	2.288301	5.452951	0.884372
H	3.486046	6.538598	0.193739
H	2.022474	6.162110	-0.715446
H	3.457743	5.368731	-2.717794
H	4.698820	4.134695	-2.446131
H	4.913110	5.758590	-1.803001

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	1.225357
O2	C14	1.334287
O2	C20	1.442384
O3	C14	1.217327
N4	C9	1.455566
N4	H33	1.009826
N4	C8	1.338241
N5	C14	1.344597
N5	H34	1.009439
N5	C6	1.443519
C6	H24	1.092606
C6	C8	1.522246
C6	C7	1.547600
C7	C11	1.523373
C7	H25	1.094674
C7	C10	1.523387
C9	C13	1.521249
C9	H26	1.091084
C9	C12	1.514238
C10	H29	1.091044
C10	H28	1.091018
C10	H27	1.091241
C11	H31	1.092325
C11	H32	1.090954
C11	H30	1.091584
C12	C15	1.390604
C12	C16	1.391816
C13	H36	1.091498
C13	H35	1.090592
C13	H37	1.089458
C15	C18	1.387937
C15	H38	1.083943
C16	C19	1.386968
C16	H39	1.084352
C17	C21	1.499860
C17	C18	1.392696
C17	C19	1.393203
C18	H40	1.084329
C19	H41	1.083926
C20	C22	1.515863
C20	H42	1.092295
C20	C23	1.513738
C21	H44	1.091154
C21	H43	1.089700
C21	H45	1.091879
C22	H47	1.090742
C22	H46	1.090191
C22	H48	1.091632
C23	H51	1.090160
C23	H50	1.090860
C23	H49	1.091566

Solvation input


CPCM Dielectric	-0.03584507Eh
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	-1038.16544510	Eh
Nuclear Repulsion	1985.12698950	Eh
Electronic Energy	-3023.29243460	Eh
One Electron Energy	-5355.90420994	Eh
Two Electron Energy	2332.61177534	Eh
Potential Energy	-2071.55857454	Eh
Kinetic Energy	1033.39312944	Eh
Virial Ratio	2.00461810
Dispersion correction	-0.025122806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25893	3.15665	-0.10228
y	5.85939	-6.74345	-0.88406
z	5.23282	-4.50275	0.73007
μ [Debye]			2.92586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1654451	Eh
Final Single Point Energy	-1038.19056791
CPCM Dielectric	-0.03584507	Eh
Nuclear Repulsion	1985.1269895	Eh
Dispersion correction	-0.025122806	Eh

Report data

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