iprovalicarb_CONF349_octanol

Title:	iprovalicarb_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399025
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_CONF349_octanol
O	1.753562	-2.214545	-1.214320
O	0.764089	3.000479	0.567674
O	0.362358	2.085458	-1.457134
N	0.697560	-1.189150	0.503712
N	1.876996	1.191276	-0.016878
C	2.277016	0.086974	-0.851104
C	3.801130	-0.122330	-0.826353
C	1.543137	-1.218613	-0.531375
C	-0.154992	-2.296307	0.899033
C	4.519170	1.101451	-1.380405
C	4.325917	-0.492941	0.556617
C	-1.559780	-2.116548	0.363921
C	-0.137272	-2.443530	2.414775
C	0.947286	2.095748	-0.392973
C	-2.316114	-0.993792	0.696188
C	-2.134867	-3.074185	-0.460963
C	-4.189040	-1.801515	-0.609963
C	-3.607040	-0.840659	0.217533
C	-3.430847	-2.920419	-0.938546
C	-0.275055	3.987445	0.402703
C	-5.576246	-1.614659	-1.148590
C	0.068251	5.114776	1.352679
C	-1.630892	3.375518	0.697451
H	1.996181	0.328261	-1.879581
H	3.999693	-0.960233	-1.498707
H	0.267062	-3.200553	0.459966
H	4.382965	1.979075	-0.745637
H	4.161896	1.355540	-2.380302
H	5.592017	0.915823	-1.452292
H	4.203853	0.317088	1.280257
H	3.838717	-1.380929	0.964036
H	5.394310	-0.708000	0.507558
H	0.571178	-0.314335	0.990711
H	2.333039	1.320819	0.874693
H	-0.763069	-3.281266	2.722103
H	0.876067	-2.630208	2.772643
H	-0.513513	-1.547321	2.912109
H	-1.901844	-0.225096	1.340394
H	-1.567799	-3.956449	-0.735487
H	-4.173972	0.041133	0.494350
H	-3.854250	-3.685809	-1.578879
H	-0.251533	4.361909	-0.623591
H	-6.223901	-1.114312	-0.428131
H	-5.567757	-1.000144	-2.051940
H	-6.038614	-2.566289	-1.410455
H	1.048598	5.539481	1.133317
H	-0.667008	5.913376	1.253514
H	0.060278	4.781811	2.392187
H	-1.881975	2.575169	0.001443
H	-2.405098	4.138574	0.607634
H	-1.670879	2.977227	1.713193

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	1.225795
O2	C14	1.332269
O2	C20	1.442615
O3	C14	1.214366
N4	H33	1.009179
N4	C8	1.336890
N4	C9	1.452212
N5	C14	1.350510
N5	H34	1.009780
N5	C6	1.440636
C6	C7	1.538618
C6	C8	1.531458
C6	H24	1.093093
C7	H25	1.092506
C7	C11	1.524913
C7	C10	1.523219
C9	C13	1.522978
C9	C12	1.513964
C9	H26	1.090216
C10	H27	1.091653
C10	H29	1.091158
C10	H28	1.091787
C11	H30	1.093024
C11	H31	1.091731
C11	H32	1.090927
C12	C16	1.388606
C12	C15	1.393924
C13	H37	1.091828
C13	H35	1.089896
C13	H36	1.090768
C15	H38	1.085133
C15	C18	1.385298
C16	C19	1.389710
C16	H39	1.084121
C17	C21	1.499792
C17	C19	1.390960
C17	C18	1.395248
C18	H40	1.084249
C19	H41	1.084029
C20	H42	1.092729
C20	C23	1.516451
C20	C22	1.513667
C21	H43	1.090351
C21	H45	1.089934
C21	H44	1.092585
C22	H48	1.091561
C22	H46	1.090676
C22	H47	1.090047
C23	H50	1.090741
C23	H51	1.091772
C23	H49	1.089967

Solvation input


CPCM Dielectric	-0.04102196Eh
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	-1038.16632975	Eh
Nuclear Repulsion	2031.72578188	Eh
Electronic Energy	-3069.89211163	Eh
One Electron Energy	-5448.58446531	Eh
Two Electron Energy	2378.69235368	Eh
Potential Energy	-2071.55853829	Eh
Kinetic Energy	1033.39220854	Eh
Virial Ratio	2.00461985
Dispersion correction	-0.025063507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80380	-2.04634	-0.24254
y	8.91593	-7.47707	1.43886
z	8.25278	-5.74146	2.51131
μ [Debye]			7.38253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16632975	Eh
Final Single Point Energy	-1038.19139326
CPCM Dielectric	-0.04102196	Eh
Nuclear Repulsion	2031.72578188	Eh
Dispersion correction	-0.025063507	Eh

Report data

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