iprovalicarb_CONF394_octanol

Title:	iprovalicarb_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399012
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_CONF394_octanol
O	1.694733	-2.266987	-1.002697
O	0.727913	3.138104	0.610039
O	0.300336	2.281954	-1.433379
N	0.535240	-1.250196	0.650757
N	1.578463	1.173037	0.090391
C	1.988535	0.092543	-0.771690
C	3.519611	0.014769	-0.908834
C	1.391458	-1.259034	-0.375429
C	-0.227420	-2.405933	1.087443
C	4.062715	1.300067	-1.519772
C	4.215848	-0.305162	0.409415
C	-1.617111	-2.400065	0.487088
C	-0.269826	-2.449701	2.609248
C	0.827077	2.212070	-0.341865
C	-2.073041	-3.471406	-0.268727
C	-2.480377	-1.325136	0.694667
C	-4.223429	-2.406858	-0.591359
C	-3.358284	-3.475520	-0.798722
C	-3.759399	-1.329676	0.164731
C	0.018325	4.361166	0.322200
C	-5.604782	-2.394789	-1.174659
C	0.922815	5.321806	-0.423702
C	-0.431540	4.909753	1.658727
H	1.580187	0.297366	-1.764869
H	3.723496	-0.800837	-1.606283
H	0.297963	-3.292584	0.731219
H	3.568087	1.536111	-2.464048
H	5.130625	1.206267	-1.722984
H	3.933358	2.155464	-0.853470
H	5.290083	-0.412903	0.252024
H	4.087440	0.487466	1.150873
H	3.861795	-1.238073	0.852038
H	0.309989	-0.359274	1.068897
H	2.052624	1.282119	0.975715
H	-0.750655	-1.561865	3.024724
H	-0.831591	-3.320063	2.947850
H	0.737406	-2.516293	3.022550
H	-1.420582	-4.318651	-0.446536
H	-2.158081	-0.470667	1.279863
H	-3.688919	-4.326773	-1.382640
H	-4.411541	-0.482396	0.344205
H	-0.859690	4.129936	-0.285296
H	-5.651309	-1.768539	-2.068541
H	-5.928622	-3.394818	-1.461777
H	-6.334723	-1.996263	-0.469055
H	1.809238	5.566607	0.164328
H	1.245671	4.919228	-1.383994
H	0.387545	6.250940	-0.623170
H	-0.998094	5.828187	1.504029
H	0.416476	5.145613	2.304105
H	-1.080507	4.206662	2.182224

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	1.225320
O2	C14	1.331726
O2	C20	1.442999
O3	C14	1.213978
N4	H33	1.009614
N4	C8	1.336505
N4	C9	1.451920
N5	C14	1.353150
N5	H34	1.010211
N5	C6	1.441808
C6	C7	1.539172
C6	C8	1.529799
C6	H24	1.093209
C7	H25	1.092345
C7	C11	1.524756
C7	C10	1.523220
C9	C13	1.523025
C9	H26	1.090446
C9	C12	1.513837
C10	H29	1.091969
C10	H28	1.091112
C10	H27	1.091802
C11	H30	1.091037
C11	H32	1.091600
C11	H31	1.092935
C12	C15	1.388128
C12	C16	1.394199
C13	H36	1.089845
C13	H35	1.091819
C13	H37	1.090765
C15	C18	1.390238
C15	H38	1.084040
C16	H39	1.084641
C16	C19	1.384467
C17	C21	1.499507
C17	C18	1.390508
C17	C19	1.395463
C18	H40	1.083933
C19	H41	1.084151
C20	H42	1.092442
C20	C23	1.513153
C20	C22	1.515685
C21	H45	1.090648
C21	H44	1.089664
C21	H43	1.092419
C22	H46	1.091537
C22	H47	1.090168
C22	H48	1.090684
C23	H49	1.090154
C23	H51	1.090662
C23	H50	1.091455

Solvation input


CPCM Dielectric	-0.03985588Eh
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	-1038.16654236	Eh
Nuclear Repulsion	2001.12454692	Eh
Electronic Energy	-3039.29108929	Eh
One Electron Energy	-5387.41380555	Eh
Two Electron Energy	2348.12271626	Eh
Potential Energy	-2071.56701103	Eh
Kinetic Energy	1033.40046866	Eh
Virial Ratio	2.00461203
Dispersion correction	-0.024013024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73852	-5.00395	-0.26543
y	11.84297	-10.30817	1.53479
z	5.77845	-3.46776	2.31068
μ [Debye]			7.08305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16654236	Eh
Final Single Point Energy	-1038.19055539
CPCM Dielectric	-0.03985588	Eh
Nuclear Repulsion	2001.12454692	Eh
Dispersion correction	-0.024013024	Eh

Report data

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