iprovalicarb_CONF215_octanol

Title:	iprovalicarb_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399041
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_CONF215_octanol
O	-1.145425	0.955877	-0.940262
O	2.214353	3.812596	-0.885815
O	3.392974	1.895099	-0.699134
N	-0.337603	-1.157422	-0.840211
N	1.194396	2.014593	-0.127402
C	0.989100	0.611617	0.116660
C	0.887793	0.268854	1.619638
C	-0.272070	0.161427	-0.618443
C	-1.485277	-1.847529	-1.405580
C	2.195134	0.590126	2.331516
C	-0.288349	0.960626	2.298970
C	-2.175009	-2.694097	-0.358183
C	-1.059071	-2.670510	-2.615151
C	2.356321	2.520147	-0.581323
C	-3.505829	-2.475409	-0.029002
C	-1.497670	-3.726435	0.290087
C	-3.474443	-4.295459	1.567155
C	-4.146703	-3.266334	0.917920
C	-2.135830	-4.510271	1.235948
C	3.364646	4.551637	-1.341341
C	-4.150708	-5.143831	2.602560
C	4.185541	5.024837	-0.157488
C	2.826034	5.700259	-2.167722
H	1.843003	0.067009	-0.292353
H	0.730091	-0.812946	1.683204
H	-2.181573	-1.077844	-1.738176
H	2.402979	1.661898	2.331697
H	3.044057	0.082780	1.870066
H	2.148357	0.268374	3.373173
H	-0.201893	2.048198	2.246169
H	-1.249940	0.678917	1.866986
H	-0.324056	0.691917	3.355762
H	0.447270	-1.726768	-0.556966
H	0.380493	2.610318	-0.130197
H	-1.916540	-3.185514	-3.048042
H	-0.625872	-2.029455	-3.383743
H	-0.317917	-3.425381	-2.346120
H	-4.056185	-1.679835	-0.518377
H	-0.458535	-3.930412	0.054723
H	-5.187588	-3.075397	1.152522
H	-1.585798	-5.306996	1.724140
H	3.974122	3.907317	-1.979280
H	-3.766905	-4.928730	3.602197
H	-5.226694	-4.973372	2.621392
H	-3.984572	-6.206708	2.421333
H	4.569592	4.192862	0.433291
H	5.043395	5.598934	-0.509943
H	3.597822	5.671119	0.497144
H	2.237576	5.342664	-3.013816
H	3.654542	6.285955	-2.565922
H	2.202199	6.368206	-1.570854

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	1.223710
O2	C14	1.335401
O2	C20	1.441131
O3	C14	1.216229
N4	C8	1.338969
N4	C9	1.453632
N4	H33	1.010153
N5	C14	1.345994
N5	C6	1.438768
N5	H34	1.008630
C6	C8	1.527612
C6	C7	1.544892
C6	H24	1.092264
C7	H25	1.095081
C7	C10	1.522868
C7	C11	1.524254
C9	C13	1.523815
C9	H26	1.089891
C9	C12	1.513092
C10	H27	1.091739
C10	H28	1.091332
C10	H29	1.091220
C11	H31	1.091159
C11	H32	1.091004
C11	H30	1.092280
C12	C15	1.388260
C12	C16	1.394548
C13	H36	1.090572
C13	H37	1.091566
C13	H35	1.089898
C15	H38	1.084121
C15	C18	1.390303
C16	H39	1.084806
C16	C19	1.384305
C17	C21	1.499711
C17	C18	1.390157
C17	C19	1.395610
C18	H40	1.083945
C19	H41	1.084268
C20	H42	1.092509
C20	C23	1.514048
C20	C22	1.516343
C21	H45	1.090941
C21	H44	1.089567
C21	H43	1.092175
C22	H47	1.090745
C22	H46	1.090274
C22	H48	1.091621
C23	H51	1.091593
C23	H49	1.090886
C23	H50	1.089967

Solvation input


CPCM Dielectric	-0.03679708Eh
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	-1038.16627558	Eh
Nuclear Repulsion	1959.26394721	Eh
Electronic Energy	-2997.43022279	Eh
One Electron Energy	-5303.97106717	Eh
Two Electron Energy	2306.54084438	Eh
Potential Energy	-2071.56317307	Eh
Kinetic Energy	1033.39689749	Eh
Virial Ratio	2.00461524
Dispersion correction	-0.023706957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94923	-5.09373	-0.14451
y	3.12936	-4.46867	-1.33931
z	7.21643	-6.64674	0.56969
μ [Debye]			3.71761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16627558	Eh
Final Single Point Energy	-1038.18998254
CPCM Dielectric	-0.03679708	Eh
Nuclear Repulsion	1959.26394721	Eh
Dispersion correction	-0.023706957	Eh

Report data

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