iprovalicarb_CONF480_octanol

Title:	iprovalicarb_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398991
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_CONF480_octanol
O	2.365583	-2.343484	-0.768105
O	0.482613	2.955202	0.335063
O	0.913202	2.235102	-1.759946
N	0.502416	-1.389526	0.076342
N	1.591461	1.071226	0.076421
C	2.342144	0.049241	-0.610137
C	3.832568	0.075287	-0.231719
C	1.738829	-1.347045	-0.426651
C	-0.226690	-2.625993	0.314574
C	4.463998	1.401695	-0.636096
C	4.069438	-0.212760	1.247311
C	-1.711721	-2.370917	0.212506
C	0.150262	-3.239249	1.660608
C	0.994491	2.107441	-0.555767
C	-2.495705	-3.107447	-0.666683
C	-2.340085	-1.418048	1.012318
C	-4.494641	-1.937263	0.036350
C	-3.865918	-2.898037	-0.749432
C	-3.705850	-1.202250	0.920156
C	-0.178593	4.147842	-0.135165
C	-5.966413	-1.675270	-0.081912
C	0.844541	5.223614	-0.441229
C	-1.136108	4.556248	0.963746
H	2.266937	0.255046	-1.681761
H	4.311247	-0.715615	-0.813192
H	0.052197	-3.327314	-0.474106
H	5.538426	1.386692	-0.446433
H	4.048193	2.239639	-0.072580
H	4.320698	1.609964	-1.698073
H	3.677108	0.580086	1.888972
H	3.621214	-1.155203	1.567367
H	5.139053	-0.281171	1.451387
H	0.072382	-0.518338	0.347898
H	1.680666	1.129484	1.080998
H	-0.381315	-4.178932	1.814522
H	1.219676	-3.449411	1.703247
H	-0.099386	-2.570253	2.485341
H	-2.033243	-3.859071	-1.295884
H	-1.766802	-0.834050	1.724415
H	-4.451548	-3.491494	-1.441994
H	-4.167629	-0.451844	1.551598
H	-0.746622	3.908564	-1.037261
H	-6.501869	-2.547428	-0.456499
H	-6.404421	-1.398240	0.877155
H	-6.163367	-0.853024	-0.773711
H	1.535567	4.920160	-1.227945
H	0.337194	6.126697	-0.782661
H	1.423568	5.481358	0.447465
H	-0.607546	4.798133	1.887618
H	-1.861032	3.769339	1.175485
H	-1.691254	5.442414	0.656345

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	1.225684
O2	C14	1.332027
O2	C20	1.442462
O3	C14	1.213652
N4	C8	1.335486
N4	H33	1.008782
N4	C9	1.455060
N5	H34	1.010211
N5	C14	1.352692
N5	C6	1.441992
C6	H24	1.093796
C6	C8	1.532081
C6	C7	1.537934
C7	H25	1.092140
C7	C11	1.525322
C7	C10	1.523674
C9	C13	1.526428
C9	C12	1.510231
C9	H26	1.091625
C10	H27	1.091143
C10	H29	1.091653
C10	H28	1.092060
C11	H30	1.092820
C11	H32	1.091056
C11	H31	1.091577
C12	C16	1.393736
C12	C15	1.389273
C13	H36	1.090703
C13	H35	1.090536
C13	H37	1.090901
C15	H38	1.083837
C15	C18	1.388591
C16	C19	1.385777
C16	H39	1.084799
C17	C21	1.499580
C17	C18	1.391342
C17	C19	1.394112
C18	H40	1.083880
C19	H41	1.084006
C20	H42	1.092560
C20	C23	1.513683
C20	C22	1.515838
C21	H43	1.089811
C21	H45	1.092458
C21	H44	1.090140
C22	H48	1.091550
C22	H46	1.090194
C22	H47	1.090658
C23	H49	1.091524
C23	H50	1.090676
C23	H51	1.089942

Solvation input


CPCM Dielectric	-0.03773808Eh
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	-1038.16619079	Eh
Nuclear Repulsion	1997.92446563	Eh
Electronic Energy	-3036.09065643	Eh
One Electron Energy	-5380.60314667	Eh
Two Electron Energy	2344.51249025	Eh
Potential Energy	-2071.56262062	Eh
Kinetic Energy	1033.39642983	Eh
Virial Ratio	2.00461562
Dispersion correction	-0.024060713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32297	-3.72709	-1.40412
y	11.35670	-9.96993	1.38678
z	8.10097	-6.09494	2.00604
μ [Debye]			7.15274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16619079	Eh
Final Single Point Energy	-1038.19025151
CPCM Dielectric	-0.03773808	Eh
Nuclear Repulsion	1997.92446563	Eh
Dispersion correction	-0.024060713	Eh

Report data

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