iprovalicarb_CONF246_octanol

Title:	iprovalicarb_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399034
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_CONF246_octanol
O	0.023938	-0.306951	-1.637351
O	2.798752	3.421144	-0.930467
O	2.620043	2.697821	1.200730
N	0.504840	-1.564288	0.177466
N	1.409192	1.766120	-0.477383
C	0.689927	0.839051	0.362887
C	-0.584213	1.465200	0.975630
C	0.375563	-0.398716	-0.466886
C	0.108813	-2.845996	-0.385319
C	-1.611983	1.902060	-0.061410
C	-1.215628	0.552178	2.019209
C	-1.357030	-3.118202	-0.122950
C	1.014718	-3.940292	0.159907
C	2.298277	2.639549	0.028119
C	-2.270550	-3.170950	-1.168450
C	-1.829844	-3.300756	1.174561
C	-4.092728	-3.602156	0.366413
C	-3.617082	-3.411722	-0.927694
C	-3.174279	-3.537985	1.413502
C	3.758855	4.433172	-0.563976
C	-5.540889	-3.895901	0.622823
C	3.051070	5.660544	-0.024868
C	4.556253	4.732647	-1.815271
H	1.346565	0.557679	1.189592
H	-0.228214	2.361649	1.494368
H	0.259017	-2.783913	-1.464004
H	-2.391688	2.497018	0.417890
H	-2.103480	1.052241	-0.539079
H	-1.174224	2.522950	-0.845143
H	-2.010397	1.078228	2.550346
H	-1.663064	-0.338650	1.573485
H	-0.488451	0.225508	2.765974
H	0.767558	-1.548221	1.153025
H	1.165164	1.815729	-1.455844
H	0.738901	-4.905165	-0.264678
H	2.055661	-3.743451	-0.099487
H	0.946610	-4.023142	1.246399
H	-1.929249	-3.023110	-2.186645
H	-1.147089	-3.254475	2.015867
H	-4.307723	-3.446973	-1.762573
H	-3.515697	-3.674908	2.433268
H	4.429329	4.029622	0.198391
H	-6.189721	-3.363083	-0.072699
H	-5.752647	-4.961306	0.505960
H	-5.834790	-3.618599	1.635194
H	2.479803	5.442985	0.877654
H	3.786027	6.424909	0.231113
H	2.373980	6.084553	-0.768832
H	5.325046	5.472018	-1.589876
H	3.925980	5.138708	-2.608725
H	5.057898	3.840935	-2.193704

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	1.225581
O2	C14	1.334261
O2	C20	1.442329
O3	C14	1.217352
N4	C9	1.454764
N4	H33	1.010443
N4	C8	1.338081
N5	C14	1.344947
N5	H34	1.009652
N5	C6	1.443209
C6	H24	1.092605
C6	C8	1.522963
C6	C7	1.546269
C7	C11	1.523598
C7	H25	1.095192
C7	C10	1.524011
C9	C13	1.521650
C9	H26	1.090861
C9	C12	1.513813
C10	H29	1.091501
C10	H28	1.091755
C10	H27	1.091624
C11	H32	1.092318
C11	H30	1.091097
C11	H31	1.091991
C12	C15	1.389378
C12	C16	1.392987
C13	H37	1.091773
C13	H35	1.089646
C13	H36	1.090685
C15	C18	1.388914
C15	H38	1.084004
C16	C19	1.385957
C16	H39	1.084478
C17	C21	1.499734
C17	C18	1.391839
C17	C19	1.394296
C18	H40	1.084090
C19	H41	1.084083
C20	C22	1.515928
C20	H42	1.092516
C20	C23	1.513694
C21	H45	1.090032
C21	H44	1.092514
C21	H43	1.090243
C22	H47	1.090845
C22	H46	1.090057
C22	H48	1.091658
C23	H49	1.090190
C23	H51	1.090876
C23	H50	1.091650

Solvation input


CPCM Dielectric	-0.03590609Eh
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	-1038.16540740	Eh
Nuclear Repulsion	1979.52887009	Eh
Electronic Energy	-3017.69427749	Eh
One Electron Energy	-5344.66184498	Eh
Two Electron Energy	2326.96756749	Eh
Potential Energy	-2071.55054197	Eh
Kinetic Energy	1033.38513457	Eh
Virial Ratio	2.00462584
Dispersion correction	-0.024877314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43861	3.21860	-0.22000
y	6.10687	-6.95310	-0.84623
z	4.35037	-3.56375	0.78662
μ [Debye]			2.98948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1654074	Eh
Final Single Point Energy	-1038.19028472
CPCM Dielectric	-0.03590609	Eh
Nuclear Repulsion	1979.52887009	Eh
Dispersion correction	-0.024877314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License