iprovalicarb_CONF169_octanol

Title:	iprovalicarb_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399057
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_CONF169_octanol
O	1.840242	-0.614180	-2.007162
O	0.393651	2.135871	-0.181097
O	0.494889	2.612757	2.021434
N	0.919122	-1.078341	0.008446
N	1.998560	1.227420	1.043804
C	2.611954	0.659825	-0.138206
C	4.004874	0.101284	0.229798
C	1.736449	-0.400648	-0.804953
C	0.025687	-2.145955	-0.406882
C	3.955768	-1.128241	1.131013
C	4.853221	-0.169808	-1.006053
C	-1.416410	-1.752652	-0.170909
C	0.387433	-3.445151	0.303754
C	0.920942	2.044630	1.035008
C	-2.313651	-1.671892	-1.226920
C	-1.881388	-1.459469	1.110908
C	-4.104802	-1.010887	0.261991
C	-3.638491	-1.307555	-1.013658
C	-3.199888	-1.093401	1.321273
C	-0.781343	2.952136	-0.381313
C	-5.532312	-0.620692	0.504157
C	-2.025783	2.190185	0.026190
C	-0.785660	3.318081	-1.849619
H	2.766665	1.440243	-0.888875
H	4.493002	0.909648	0.785652
H	0.172799	-2.283258	-1.478182
H	4.960075	-1.368501	1.482748
H	3.581380	-2.005439	0.600486
H	3.335528	-0.984767	2.017935
H	4.478790	-1.011644	-1.589199
H	4.899719	0.700343	-1.662444
H	5.874635	-0.411706	-0.708356
H	0.913730	-0.828239	0.987142
H	2.504185	1.187162	1.916595
H	0.307958	-3.346216	1.387875
H	-0.278618	-4.250257	-0.007460
H	1.409474	-3.743204	0.065951
H	-1.978118	-1.892894	-2.233806
H	-1.210062	-1.511689	1.961305
H	-4.314768	-1.249355	-1.858707
H	-3.532356	-0.863725	2.327392
H	-0.685645	3.860227	0.218289
H	-6.071176	-1.401105	1.045624
H	-5.602110	0.287821	1.104169
H	-6.064387	-0.443543	-0.430007
H	-2.017134	1.923050	1.082285
H	-2.906586	2.810173	-0.146048
H	-2.138103	1.279878	-0.565190
H	-0.871375	2.432711	-2.482206
H	0.118668	3.858714	-2.131519
H	-1.637466	3.963854	-2.063019

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	1.225429
O2	C14	1.328635
O2	C20	1.444640
O3	C14	1.215453
N4	H33	1.010161
N4	C8	1.337501
N4	C9	1.452764
N5	H34	1.009476
N5	C14	1.352468
N5	C6	1.447606
C6	C7	1.545193
C6	H24	1.093843
C6	C8	1.528288
C7	H25	1.095762
C7	C11	1.523322
C7	C10	1.525232
C9	C12	1.513279
C9	H26	1.090036
C9	C13	1.524393
C10	H28	1.091376
C10	H29	1.091748
C10	H27	1.090906
C11	H32	1.091066
C11	H31	1.090951
C11	H30	1.090388
C12	C15	1.388064
C12	C16	1.394710
C13	H37	1.090850
C13	H35	1.091523
C13	H36	1.090263
C15	H38	1.084087
C15	C18	1.390476
C16	C19	1.384450
C16	H39	1.084703
C17	C19	1.395620
C17	C18	1.390230
C17	C21	1.499560
C18	H40	1.083903
C19	H41	1.084233
C20	C23	1.513227
C20	C22	1.515011
C20	H42	1.092387
C21	H44	1.091000
C21	H45	1.089563
C21	H43	1.092065
C22	H47	1.090809
C22	H46	1.089391
C22	H48	1.091332
C23	H50	1.090670
C23	H49	1.091510
C23	H51	1.090016

Solvation input


CPCM Dielectric	-0.03975943Eh
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	-1038.16298069	Eh
Nuclear Repulsion	2108.05701997	Eh
Electronic Energy	-3146.22000066	Eh
One Electron Energy	-5601.40059073	Eh
Two Electron Energy	2455.18059007	Eh
Potential Energy	-2071.55337041	Eh
Kinetic Energy	1033.39038972	Eh
Virial Ratio	2.00461838
Dispersion correction	-0.028837010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63565	-0.74617	-0.11051
y	-3.18530	2.59813	-0.58717
z	-1.00718	1.97332	0.96615
μ [Debye]			2.88740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16298069	Eh
Final Single Point Energy	-1038.1918177
CPCM Dielectric	-0.03975943	Eh
Nuclear Repulsion	2108.05701997	Eh
Dispersion correction	-0.028837010	Eh

Report data

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