iprovalicarb_CONF486_octanol

Title:	iprovalicarb_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398989
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_CONF486_octanol
O	2.249815	-1.716190	-1.610767
O	0.189572	2.846017	0.214829
O	0.320948	1.474923	-1.576667
N	0.997068	-1.198347	0.200991
N	1.855093	1.395215	0.084084
C	2.666522	0.396108	-0.571437
C	4.009103	0.246587	0.173819
C	1.937384	-0.940355	-0.715198
C	0.127044	-2.364026	0.189122
C	3.872914	-0.362752	1.566061
C	5.034654	-0.522449	-0.649813
C	-1.316474	-1.910050	0.181883
C	0.456518	-3.304045	1.341490
C	0.746756	1.882251	-0.513817
C	-2.072347	-1.995532	-0.983495
C	-1.915277	-1.361314	1.311941
C	-3.989850	-1.005452	0.112897
C	-3.386149	-1.553290	-1.017052
C	-3.229457	-0.915883	1.275838
C	-1.072390	3.399980	-0.217494
C	-5.414489	-0.538706	0.072847
C	-1.183599	4.752071	0.452710
C	-2.209213	2.469240	0.157696
H	2.893157	0.720716	-1.591851
H	4.385563	1.269832	0.285319
H	0.319070	-2.889304	-0.746614
H	3.135302	0.148287	2.188006
H	4.827043	-0.302239	2.091214
H	3.596750	-1.417873	1.521001
H	5.141030	-0.107959	-1.653837
H	6.011648	-0.468392	-0.168155
H	4.778956	-1.577833	-0.747787
H	0.812410	-0.496821	0.902876
H	2.204630	1.850890	0.914303
H	1.481389	-3.666465	1.253727
H	0.357067	-2.813424	2.310906
H	-0.207030	-4.169386	1.333115
H	-1.627855	-2.413060	-1.879874
H	-1.358300	-1.272508	2.237963
H	-3.949768	-1.634406	-1.939783
H	-3.668969	-0.488149	2.169692
H	-1.047771	3.536303	-1.301275
H	-5.674180	0.036728	0.961095
H	-5.605436	0.088642	-0.799086
H	-6.106697	-1.381590	0.015309
H	-0.353976	5.404973	0.178692
H	-2.105786	5.241185	0.138616
H	-1.208001	4.661913	1.540357
H	-3.160053	2.911068	-0.143700
H	-2.244674	2.304576	1.236270
H	-2.128179	1.502091	-0.338344

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	1.225388
O2	C14	1.330498
O2	C20	1.444412
O3	C14	1.215269
N4	C9	1.454610
N4	H33	1.009396
N4	C8	1.337967
N5	C6	1.444417
N5	C14	1.350222
N5	H34	1.009495
C6	C7	1.542818
C6	H24	1.094522
C6	C8	1.529197
C7	C10	1.525837
C7	H25	1.095986
C7	C11	1.523660
C9	H26	1.090134
C9	C13	1.523201
C9	C12	1.513239
C10	H27	1.091809
C10	H28	1.090784
C10	H29	1.091594
C11	H32	1.090328
C11	H31	1.090612
C11	H30	1.091413
C12	C16	1.391656
C12	C15	1.391674
C13	H36	1.091039
C13	H35	1.090601
C13	H37	1.090496
C15	C18	1.386643
C15	H38	1.084158
C16	H39	1.084263
C16	C19	1.388085
C17	C19	1.392355
C17	C18	1.393329
C17	C21	1.499684
C18	H40	1.084287
C19	H41	1.084021
C20	C23	1.516381
C20	H42	1.092598
C20	C22	1.513172
C21	H45	1.092207
C21	H44	1.091006
C21	H43	1.089747
C22	H48	1.091650
C22	H46	1.090707
C22	H47	1.090099
C23	H50	1.091647
C23	H51	1.089954
C23	H49	1.090939

Solvation input


CPCM Dielectric	-0.04229106Eh
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	-1038.16393672	Eh
Nuclear Repulsion	2082.95543735	Eh
Electronic Energy	-3121.11937407	Eh
One Electron Energy	-5551.63560873	Eh
Two Electron Energy	2430.51623466	Eh
Potential Energy	-2071.55393272	Eh
Kinetic Energy	1033.38999599	Eh
Virial Ratio	2.00461969
Dispersion correction	-0.027626048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43720	-0.13937	-0.57658
y	3.88468	-2.36749	1.51719
z	9.92383	-7.11748	2.80634
μ [Debye]			8.24024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16393672	Eh
Final Single Point Energy	-1038.19156277
CPCM Dielectric	-0.04229106	Eh
Nuclear Repulsion	2082.95543735	Eh
Dispersion correction	-0.027626048	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License