iprovalicarb_CONF283_octanol

Title:	iprovalicarb_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399027
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_CONF283_octanol
O	-0.101448	-0.254831	-1.664101
O	2.183326	3.698482	-1.065619
O	2.715082	2.756815	0.918865
N	0.792406	-1.754601	-0.233964
N	1.304664	1.746795	-0.546024
C	1.004612	0.604233	0.280582
C	-0.047548	0.933564	1.370622
C	0.519565	-0.508686	-0.638849
C	0.188196	-2.936334	-0.836773
C	-1.415944	1.280727	0.797863
C	-0.160966	-0.164016	2.420464
C	-1.206659	-3.140871	-0.281438
C	1.103910	-4.132578	-0.636325
C	2.113424	2.739413	-0.139401
C	-2.325877	-2.824013	-1.045161
C	-1.405445	-3.578718	1.024570
C	-3.806282	-3.360908	0.793813
C	-3.604120	-2.933056	-0.516498
C	-2.684233	-3.687070	1.551494
C	2.942371	4.889615	-0.781121
C	-5.189601	-3.460006	1.364676
C	2.119725	5.844174	0.061860
C	3.313071	5.481256	-2.124292
H	1.921593	0.283913	0.783335
H	0.343191	1.823138	1.873301
H	0.106621	-2.747419	-1.908030
H	-2.060238	1.671926	1.586722
H	-1.919771	0.407621	0.378581
H	-1.360943	2.044491	0.020458
H	0.816588	-0.454135	2.812293
H	-0.756526	0.186702	3.264649
H	-0.650837	-1.059042	2.034219
H	1.277204	-1.880763	0.643017
H	0.809489	1.838293	-1.421095
H	0.663476	-5.023414	-1.082714
H	2.069400	-3.959172	-1.112671
H	1.283772	-4.342941	0.419368
H	-2.199223	-2.482777	-2.065982
H	-0.558396	-3.832700	1.651418
H	-4.457664	-2.674267	-1.132963
H	-2.809671	-4.027816	2.572741
H	3.854463	4.614816	-0.245965
H	-5.813715	-4.143138	0.785838
H	-5.173925	-3.818427	2.393545
H	-5.691372	-2.490627	1.360161
H	2.690833	6.753742	0.252368
H	1.199306	6.128902	-0.451357
H	1.857229	5.415371	1.029116
H	3.913257	6.379169	-1.975861
H	2.428215	5.762326	-2.698402
H	3.904116	4.783937	-2.719298

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	1.225251
O2	C14	1.335133
O2	C20	1.440794
O3	C14	1.217465
N4	H33	1.009971
N4	C8	1.338162
N4	C9	1.457718
N5	C14	1.343401
N5	H34	1.009614
N5	C6	1.441789
C6	H24	1.093718
C6	C8	1.522896
C6	C7	1.550383
C7	H25	1.093940
C7	C11	1.523061
C7	C10	1.523510
C9	H26	1.090841
C9	C12	1.515207
C9	C13	1.519773
C10	H29	1.091201
C10	H28	1.091766
C10	H27	1.091077
C11	H32	1.090977
C11	H31	1.091028
C11	H30	1.092388
C12	C16	1.391719
C12	C15	1.391517
C13	H36	1.090480
C13	H35	1.089419
C13	H37	1.091371
C15	C18	1.387545
C15	H38	1.083771
C16	C19	1.387331
C16	H39	1.083945
C17	C18	1.393141
C17	C21	1.499759
C17	C19	1.392644
C18	H40	1.084222
C19	H41	1.083876
C20	C23	1.513792
C20	H42	1.092620
C20	C22	1.516096
C21	H44	1.089625
C21	H43	1.091440
C21	H45	1.091554
C22	H47	1.091619
C22	H46	1.090767
C22	H48	1.090119
C23	H49	1.090185
C23	H51	1.090697
C23	H50	1.091592

Solvation input


CPCM Dielectric	-0.03512397Eh
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	-1038.16495558	Eh
Nuclear Repulsion	1999.04526842	Eh
Electronic Energy	-3037.21022400	Eh
One Electron Energy	-5383.71878050	Eh
Two Electron Energy	2346.50855650	Eh
Potential Energy	-2071.56250977	Eh
Kinetic Energy	1033.39755419	Eh
Virial Ratio	2.00461333
Dispersion correction	-0.025785421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89671	3.71499	-0.18172
y	5.19724	-6.21371	-1.01647
z	6.64345	-5.93666	0.70679
μ [Debye]			3.18059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16495558	Eh
Final Single Point Energy	-1038.190741
CPCM Dielectric	-0.03512397	Eh
Nuclear Repulsion	1999.04526842	Eh
Dispersion correction	-0.025785421	Eh

Report data

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