iprovalicarb_CONF203_octanol

Title:	iprovalicarb_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399046
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_CONF203_octanol
O	-0.611162	0.018525	-1.479568
O	1.951345	3.701715	-0.993838
O	3.287767	2.192157	0.020866
N	0.529738	-1.739413	-0.641155
N	1.074590	1.796027	-0.324074
C	1.045265	0.460692	0.209027
C	0.446461	0.389662	1.635132
C	0.247457	-0.432987	-0.733603
C	-0.303483	-2.769532	-1.241941
C	1.260392	1.237598	2.604135
C	-1.026053	0.782936	1.679976
C	-1.555213	-2.986624	-0.418884
C	0.510149	-4.042908	-1.413965
C	2.196507	2.535006	-0.394091
C	-2.812134	-2.722705	-0.943901
C	-1.470856	-3.431985	0.900039
C	-3.879571	-3.361856	1.132988
C	-3.958546	-2.910986	-0.179274
C	-2.612121	-3.616758	1.660403
C	3.012882	4.673351	-1.079839
C	-5.108577	-3.581723	1.963381
C	3.098248	5.461343	0.212438
C	2.690450	5.547504	-2.272578
H	2.072488	0.093343	0.261291
H	0.530573	-0.654820	1.953481
H	-0.598143	-2.417961	-2.232248
H	2.317885	0.969109	2.593642
H	0.896180	1.097275	3.623196
H	1.179685	2.302297	2.376230
H	-1.189183	1.789429	1.288162
H	-1.664327	0.096644	1.121656
H	-1.382641	0.779128	2.711247
H	1.223936	-2.033855	0.030973
H	0.228399	2.159318	-0.736863
H	-0.099456	-4.818696	-1.875673
H	1.373551	-3.866165	-2.056523
H	0.871280	-4.428391	-0.458631
H	-2.904092	-2.366069	-1.963409
H	-0.502693	-3.634970	1.344779
H	-4.927925	-2.697182	-0.614513
H	-2.519186	-3.964667	2.683178
H	3.958131	4.156828	-1.261062
H	-6.005477	-3.227125	1.456381
H	-5.253044	-4.641187	2.184682
H	-5.041546	-3.064283	2.921864
H	3.326570	4.822699	1.066255
H	3.892379	6.205418	0.139681
H	2.163877	5.987946	0.415524
H	2.631749	4.963323	-3.191843
H	3.475653	6.292091	-2.404228
H	1.746435	6.079210	-2.139874

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	1.223746
O2	C14	1.334545
O2	C20	1.441643
O3	C14	1.216792
N4	H33	1.010130
N4	C9	1.454767
N4	C8	1.339768
N5	C6	1.438116
N5	C14	1.345247
N5	H34	1.009165
C6	H24	1.092183
C6	C7	1.548350
C6	C8	1.524372
C7	C11	1.524786
C7	C10	1.523301
C7	H25	1.095155
C9	C13	1.520880
C9	H26	1.091391
C9	C12	1.513730
C10	H29	1.091805
C10	H27	1.091095
C10	H28	1.091250
C11	H30	1.092318
C11	H32	1.091187
C11	H31	1.090922
C12	C16	1.394640
C12	C15	1.387496
C13	H37	1.091639
C13	H36	1.090680
C13	H35	1.089330
C15	H38	1.083994
C15	C18	1.390814
C16	H39	1.084590
C16	C19	1.383756
C17	C18	1.389803
C17	C19	1.396270
C17	C21	1.499450
C18	H40	1.083901
C19	H41	1.084318
C20	H42	1.092306
C20	C23	1.513516
C20	C22	1.515981
C21	H43	1.089595
C21	H45	1.091296
C21	H44	1.091929
C22	H47	1.090681
C22	H46	1.090413
C22	H48	1.091606
C23	H51	1.091552
C23	H49	1.090762
C23	H50	1.090085

Solvation input


CPCM Dielectric	-0.03753504Eh
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	-1038.16666084	Eh
Nuclear Repulsion	1990.11543214	Eh
Electronic Energy	-3028.28209298	Eh
One Electron Energy	-5365.97004319	Eh
Two Electron Energy	2337.68795020	Eh
Potential Energy	-2071.56652396	Eh
Kinetic Energy	1033.39986312	Eh
Virial Ratio	2.00461273
Dispersion correction	-0.025181084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08792	-0.25561	-0.16769
y	6.01919	-7.08717	-1.06798
z	8.91855	-8.00629	0.91226
μ [Debye]			3.59547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16666084	Eh
Final Single Point Energy	-1038.19184192
CPCM Dielectric	-0.03753504	Eh
Nuclear Repulsion	1990.11543214	Eh
Dispersion correction	-0.025181084	Eh

Report data

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