iprovalicarb_CONF353_octanol

Title:	iprovalicarb_CONF353_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399024
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_CONF353_octanol
O	1.881965	-2.110726	-1.449864
O	0.494822	2.841369	0.382766
O	0.229153	1.632655	-1.506152
N	0.837662	-1.254624	0.367792
N	1.919251	1.208479	-0.057430
C	2.467977	0.114371	-0.819120
C	3.956047	-0.107988	-0.495650
C	1.686572	-1.192572	-0.662397
C	-0.041958	-2.374015	0.654495
C	4.777615	1.126674	-0.847235
C	4.203320	-0.545518	0.944346
C	-1.474551	-2.019161	0.317382
C	0.121136	-2.804508	2.106403
C	0.825244	1.880196	-0.477147
C	-2.125893	-0.972889	0.967653
C	-2.175112	-2.724854	-0.652380
C	-4.142017	-1.352887	-0.318778
C	-3.435654	-0.646947	0.654673
C	-3.489176	-2.398386	-0.963922
C	-0.660044	3.659695	0.094738
C	-5.548057	-0.973624	-0.676488
C	-0.481766	4.928510	0.899695
C	-1.936639	2.923920	0.451770
H	2.403154	0.362194	-1.882235
H	4.277917	-0.920308	-1.152249
H	0.268618	-3.198100	0.012272
H	5.842728	0.916455	-0.740064
H	4.548482	1.974425	-0.198756
H	4.606415	1.440781	-1.878545
H	3.671291	-1.463663	1.198477
H	5.265846	-0.739261	1.097404
H	3.915757	0.217875	1.671475
H	0.753937	-0.443245	0.962515
H	2.373254	1.502786	0.794543
H	1.150215	-3.107869	2.303073
H	-0.131688	-1.998297	2.797532
H	-0.528784	-3.650492	2.329793
H	-1.611974	-0.399551	1.731677
H	-1.691835	-3.542756	-1.174488
H	-3.917969	0.171423	1.177609
H	-4.011319	-2.968140	-1.724075
H	-0.661587	3.906619	-0.969744
H	-6.096490	-0.599756	0.188410
H	-5.561845	-0.183323	-1.430840
H	-6.102049	-1.818601	-1.085071
H	0.445285	5.441527	0.640502
H	-1.305679	5.611193	0.691894
H	-0.477414	4.727570	1.972617
H	-2.795076	3.568701	0.258851
H	-1.954194	2.653777	1.509317
H	-2.069018	2.020082	-0.141611

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	1.225271
O2	C14	1.331346
O2	C20	1.444414
O3	C14	1.214682
N4	C9	1.452228
N4	C8	1.336334
N4	H33	1.009476
N5	C6	1.441646
N5	H34	1.009254
N5	C14	1.350636
C6	H24	1.093541
C6	C7	1.538970
C6	C8	1.530770
C7	C11	1.525177
C7	H25	1.092971
C7	C10	1.524131
C9	H26	1.089965
C9	C13	1.523142
C9	C12	1.513899
C10	H28	1.091654
C10	H29	1.091592
C10	H27	1.090937
C11	H31	1.090837
C11	H30	1.091159
C11	H32	1.092784
C12	C15	1.393479
C12	C16	1.388966
C13	H35	1.090739
C13	H36	1.091584
C13	H37	1.089949
C15	C18	1.385521
C15	H38	1.084694
C16	C19	1.389390
C16	H39	1.084028
C17	C18	1.394599
C17	C19	1.391215
C17	C21	1.499582
C18	H40	1.084352
C19	H41	1.084014
C20	C23	1.516091
C20	H42	1.092747
C20	C22	1.513152
C21	H43	1.090231
C21	H45	1.089878
C21	H44	1.092617
C22	H47	1.089986
C22	H48	1.091585
C22	H46	1.090775
C23	H51	1.089288
C23	H49	1.090814
C23	H50	1.091646

Solvation input


CPCM Dielectric	-0.04278582Eh
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	-1038.16592094	Eh
Nuclear Repulsion	2058.76982748	Eh
Electronic Energy	-3096.93574842	Eh
One Electron Energy	-5502.91745117	Eh
Two Electron Energy	2405.98170275	Eh
Potential Energy	-2071.56446558	Eh
Kinetic Energy	1033.39854464	Eh
Virial Ratio	2.00461330
Dispersion correction	-0.026315393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34833	-1.48139	-0.13307
y	8.52602	-6.93848	1.58754
z	9.49060	-6.84661	2.64400
μ [Debye]			7.84617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16592094	Eh
Final Single Point Energy	-1038.19223634
CPCM Dielectric	-0.04278582	Eh
Nuclear Repulsion	2058.76982748	Eh
Dispersion correction	-0.026315393	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License