iprovalicarb_CONF491_octanol

Title:	iprovalicarb_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398987
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_CONF491_octanol
O	2.238229	-1.702132	-1.631723
O	0.210506	2.855861	0.247918
O	0.338668	1.539337	-1.585429
N	0.980834	-1.178467	0.174488
N	1.868975	1.405349	0.077481
C	2.670216	0.403767	-0.585030
C	4.012577	0.243350	0.156431
C	1.930863	-0.927558	-0.733503
C	0.118907	-2.349706	0.166026
C	3.866886	-0.330492	1.563038
C	5.019857	-0.566640	-0.650287
C	-1.329274	-1.911598	0.148043
C	0.448047	-3.277487	1.328816
C	0.764309	1.910767	-0.509904
C	-2.095174	-2.062343	-1.001550
C	-1.926745	-1.324946	1.262020
C	-4.017678	-1.054457	0.069779
C	-3.418823	-1.643599	-1.039096
C	-3.246703	-0.904655	1.222067
C	-1.049635	3.426866	-0.162526
C	-5.435090	-0.566904	0.024596
C	-1.169345	4.739107	0.581413
C	-2.187881	2.475690	0.154401
H	2.894753	0.730778	-1.605098
H	4.410382	1.260817	0.242852
H	0.321208	-2.880742	-0.764143
H	4.827214	-0.294633	2.079060
H	3.549060	-1.374648	1.543460
H	3.155662	0.221674	2.180690
H	5.124376	-0.186513	-1.667834
H	6.001220	-0.511329	-0.177336
H	4.748584	-1.620726	-0.711411
H	0.808571	-0.486136	0.889278
H	2.209669	1.835685	0.924369
H	1.476257	-3.633021	1.252137
H	0.336468	-2.778879	2.292897
H	-0.208882	-4.147908	1.323242
H	-1.655416	-2.515953	-1.882482
H	-1.362123	-1.191887	2.178203
H	-3.992647	-1.778774	-1.948748
H	-3.685660	-0.450643	2.103398
H	-1.018732	3.623609	-1.237002
H	-5.967628	-0.790138	0.949799
H	-5.473541	0.516378	-0.112289
H	-5.989634	-1.017509	-0.798245
H	-1.205406	4.587096	1.661873
H	-0.336824	5.406100	0.354095
H	-2.088140	5.245638	0.285680
H	-2.224854	2.248139	1.221291
H	-2.106850	1.539604	-0.397341
H	-3.137936	2.935201	-0.121752

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	1.225250
O2	C14	1.331989
O2	C20	1.443075
O3	C14	1.214860
N4	C9	1.454232
N4	H33	1.009912
N4	C8	1.337893
N5	C6	1.443632
N5	C14	1.349354
N5	H34	1.009198
C6	C7	1.541892
C6	H24	1.094482
C6	C8	1.530070
C7	C10	1.526127
C7	H25	1.095882
C7	C11	1.523644
C9	H26	1.090018
C9	C13	1.523546
C9	C12	1.513106
C10	H29	1.091889
C10	H27	1.090777
C10	H28	1.091631
C11	H32	1.090148
C11	H31	1.090787
C11	H30	1.091248
C12	C16	1.393584
C12	C15	1.389565
C13	H36	1.091106
C13	H35	1.090642
C13	H37	1.090513
C15	C18	1.388813
C15	H38	1.084062
C16	H39	1.084386
C16	C19	1.385832
C17	C21	1.499602
C17	C18	1.391158
C17	C19	1.394493
C18	H40	1.083980
C19	H41	1.084230
C20	H42	1.092777
C20	C23	1.516833
C20	C22	1.513193
C21	H44	1.092573
C21	H45	1.089785
C21	H43	1.090610
C22	H48	1.090053
C22	H46	1.091697
C22	H47	1.090708
C23	H50	1.089606
C23	H51	1.090878
C23	H49	1.091513

Solvation input


CPCM Dielectric	-0.04255292Eh
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	-1038.16399280	Eh
Nuclear Repulsion	2080.70134049	Eh
Electronic Energy	-3118.86533329	Eh
One Electron Energy	-5547.05333877	Eh
Two Electron Energy	2428.18800548	Eh
Potential Energy	-2071.55757169	Eh
Kinetic Energy	1033.39357889	Eh
Virial Ratio	2.00461626
Dispersion correction	-0.027551495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44020	-0.10708	-0.54728
y	3.75352	-2.27642	1.47709
z	10.20573	-7.33241	2.87331
μ [Debye]			8.32890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1639928	Eh
Final Single Point Energy	-1038.1915443
CPCM Dielectric	-0.04255292	Eh
Nuclear Repulsion	2080.70134049	Eh
Dispersion correction	-0.027551495	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License