iprovalicarb_CONF449_octanol

Title:	iprovalicarb_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398994
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_CONF449_octanol
O	2.029676	-1.742202	-1.642947
O	0.222509	2.895512	0.163229
O	0.152424	1.379247	-1.509790
N	1.018365	-1.189987	0.306319
N	1.853867	1.411230	-0.017743
C	2.602247	0.371120	-0.685403
C	3.989396	0.231186	-0.025493
C	1.842290	-0.955881	-0.722087
C	0.162166	-2.357910	0.439175
C	3.935238	-0.252739	1.420090
C	4.925164	-0.644007	-0.849357
C	-1.288158	-1.929022	0.316019
C	0.498149	-3.111170	1.716426
C	0.693248	1.864991	-0.535843
C	-2.173781	-1.923892	1.386588
C	-1.756902	-1.492727	-0.922509
C	-3.957886	-1.065174	-0.010833
C	-3.487467	-1.499774	1.223524
C	-3.066226	-1.071337	-1.083434
C	-1.068573	3.435870	-0.190040
C	-5.367609	-0.580869	-0.176499
C	-1.088676	4.852849	0.341113
C	-2.173373	2.578367	0.396342
H	2.762943	0.645526	-1.732946
H	4.407047	1.244713	-0.028664
H	0.390710	-3.007929	-0.406377
H	4.928192	-0.191937	1.867575
H	3.613206	-1.293124	1.487970
H	3.268501	0.343423	2.046315
H	4.621239	-1.691122	-0.846084
H	4.981002	-0.312855	-1.887454
H	5.933689	-0.598445	-0.435861
H	0.912266	-0.469165	1.006006
H	2.292546	1.936461	0.724440
H	-0.138447	-3.988503	1.832746
H	1.532395	-3.453783	1.683322
H	0.382428	-2.487932	2.604745
H	-1.855029	-2.258485	2.365739
H	-1.091233	-1.493026	-1.778288
H	-4.156320	-1.512868	2.076654
H	-3.402177	-0.745782	-2.061263
H	-1.158297	3.459649	-1.278536
H	-6.055242	-1.109539	0.484103
H	-5.448395	0.482702	0.060755
H	-5.719529	-0.710030	-1.200040
H	-0.997388	4.878157	1.428470
H	-0.284528	5.452127	-0.087723
H	-2.032252	5.329274	0.074801
H	-2.150498	1.558332	0.011611
H	-3.144091	3.002178	0.135503
H	-2.108042	2.538498	1.485260

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	1.225315
O2	C14	1.331266
O2	C20	1.443495
O3	C14	1.215323
N4	H33	1.010150
N4	C9	1.454225
N4	C8	1.338386
N5	H34	1.009526
N5	C14	1.349579
N5	C6	1.444878
C6	C7	1.542480
C6	H24	1.094746
C6	C8	1.529644
C7	H25	1.096211
C7	C10	1.525394
C7	C11	1.523278
C9	C13	1.520413
C9	H26	1.090741
C9	C12	1.517416
C10	H29	1.091836
C10	H27	1.090824
C10	H28	1.091198
C11	H30	1.090335
C11	H32	1.090953
C11	H31	1.091066
C12	C16	1.394283
C12	C15	1.389414
C13	H36	1.090020
C13	H37	1.091296
C13	H35	1.090183
C15	H38	1.082724
C15	C18	1.390049
C16	H39	1.084192
C16	C19	1.384845
C17	C19	1.394836
C17	C18	1.390614
C17	C21	1.499772
C18	H40	1.084143
C19	H41	1.083974
C20	H42	1.092447
C20	C22	1.513393
C20	C23	1.516489
C21	H45	1.090030
C21	H44	1.092703
C21	H43	1.090287
C22	H48	1.090064
C22	H46	1.091476
C22	H47	1.090728
C23	H51	1.091604
C23	H50	1.090847
C23	H49	1.090419

Solvation input


CPCM Dielectric	-0.04079000Eh
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	-1038.16375367	Eh
Nuclear Repulsion	2086.76130622	Eh
Electronic Energy	-3124.92505990	Eh
One Electron Energy	-5559.42615516	Eh
Two Electron Energy	2434.50109527	Eh
Potential Energy	-2071.55271804	Eh
Kinetic Energy	1033.38896437	Eh
Virial Ratio	2.00462052
Dispersion correction	-0.027723779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52007	-0.64762	-0.12755
y	4.70273	-3.04295	1.65978
z	9.78341	-7.02285	2.76056
μ [Debye]			8.19383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16375367	Eh
Final Single Point Energy	-1038.19147745
CPCM Dielectric	-0.04079	Eh
Nuclear Repulsion	2086.76130622	Eh
Dispersion correction	-0.027723779	Eh

Report data

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