iprovalicarb_CONF490_octanol

Title:	iprovalicarb_CONF490_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398988
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_CONF490_octanol
O	2.172149	-1.694476	-1.645370
O	0.237499	2.880496	0.316199
O	0.309327	1.590709	-1.538643
N	0.975668	-1.175173	0.204132
N	1.867284	1.404615	0.092990
C	2.641612	0.404921	-0.604428
C	4.009920	0.235841	0.088966
C	1.894449	-0.922547	-0.735166
C	0.119369	-2.350314	0.232570
C	3.917102	-0.370573	1.485874
C	4.994843	-0.545908	-0.770705
C	-1.332936	-1.931791	0.148735
C	0.418510	-3.203691	1.458692
C	0.760469	1.938846	-0.465282
C	-2.076385	-2.188721	-0.996234
C	-1.958377	-1.266588	1.202084
C	-4.031594	-1.127088	-0.042488
C	-3.405351	-1.795017	-1.089551
C	-3.283196	-0.872233	1.106505
C	-1.010513	3.494371	-0.070933
C	-5.454083	-0.664875	-0.150292
C	-1.087424	4.794595	0.699436
C	-2.172324	2.570479	0.238364
H	2.832817	0.739479	-1.628493
H	4.402816	1.254286	0.185986
H	0.356178	-2.932571	-0.657880
H	4.891125	-0.324339	1.974830
H	3.621687	-1.421010	1.453475
H	3.212296	0.152983	2.135356
H	5.070759	-0.131770	-1.777444
H	5.989833	-0.504525	-0.324089
H	4.722727	-1.597861	-0.858830
H	0.820778	-0.477364	0.917563
H	2.234760	1.817354	0.937676
H	1.451134	-3.554004	1.436735
H	0.271846	-2.648574	2.386563
H	-0.232235	-4.078219	1.485354
H	-1.615197	-2.705290	-1.830127
H	-1.411895	-1.049718	2.113344
H	-3.960552	-2.012557	-1.994735
H	-3.744006	-0.355898	1.941101
H	-0.983262	3.711274	-1.141594
H	-6.000820	-0.822885	0.779971
H	-5.503606	0.403724	-0.371895
H	-5.987358	-1.185786	-0.945163
H	-1.118357	4.621842	1.776805
H	-0.239619	5.443486	0.477149
H	-1.995100	5.330954	0.422396
H	-2.122211	1.642017	-0.329491
H	-3.110607	3.061898	-0.022673
H	-2.208354	2.326328	1.301626

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	1.225342
O2	C14	1.330757
O2	C20	1.443692
O3	C14	1.215250
N4	C9	1.454308
N4	H33	1.009907
N4	C8	1.338006
N5	H34	1.009399
N5	C6	1.444079
N5	C14	1.349855
C6	H24	1.094165
C6	C7	1.543260
C6	C8	1.528894
C7	C10	1.525682
C7	H25	1.095906
C7	C11	1.523233
C9	C13	1.523520
C9	H26	1.089955
C9	C12	1.513730
C10	H29	1.092103
C10	H27	1.090842
C10	H28	1.091667
C11	H32	1.090146
C11	H31	1.091414
C11	H30	1.091236
C12	C16	1.393993
C12	C15	1.389130
C13	H36	1.091151
C13	H35	1.090648
C13	H37	1.090403
C15	C18	1.389195
C15	H38	1.083935
C16	H39	1.084468
C16	C19	1.385567
C17	C21	1.499579
C17	C18	1.390917
C17	C19	1.394717
C18	H40	1.083942
C19	H41	1.084204
C20	H42	1.092751
C20	C23	1.516260
C20	C22	1.513263
C21	H44	1.092458
C21	H45	1.089748
C21	H43	1.090540
C22	H48	1.090095
C22	H46	1.091570
C22	H47	1.090525
C23	H49	1.089501
C23	H50	1.090875
C23	H51	1.091528

Solvation input


CPCM Dielectric	-0.04285964Eh
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	-1038.16406336	Eh
Nuclear Repulsion	2075.84134853	Eh
Electronic Energy	-3114.00541188	Eh
One Electron Energy	-5537.35667690	Eh
Two Electron Energy	2423.35126502	Eh
Potential Energy	-2071.55556087	Eh
Kinetic Energy	1033.39149751	Eh
Virial Ratio	2.00461835
Dispersion correction	-0.027247437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13011	-0.31925	-0.44937
y	3.90158	-2.43564	1.46594
z	10.09335	-7.20572	2.88764
μ [Debye]			8.31030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16406336	Eh
Final Single Point Energy	-1038.19131079
CPCM Dielectric	-0.04285964	Eh
Nuclear Repulsion	2075.84134853	Eh
Dispersion correction	-0.027247437	Eh

Report data

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