iprovalicarb_CONF399_octanol

Title:	iprovalicarb_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399010
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_CONF399_octanol
O	2.061999	-2.117042	-1.420719
O	0.293784	2.657526	0.373326
O	0.190399	1.400357	-1.501421
N	0.937141	-1.333058	0.382670
N	1.893903	1.185927	-0.022102
C	2.544452	0.117713	-0.738564
C	4.018249	-0.027914	-0.322672
C	1.813539	-1.222739	-0.621068
C	0.015664	-2.441327	0.576169
C	4.798341	1.244663	-0.632334
C	4.198395	-0.446452	1.132935
C	-1.388986	-1.950489	0.274329
C	0.201405	-3.042017	1.959615
C	0.739088	1.725486	-0.466795
C	-1.706924	-1.599602	-1.039129
C	-2.362018	-1.777531	1.248381
C	-3.934362	-0.919466	-0.384082
C	-2.953666	-1.097332	-1.362410
C	-3.615502	-1.267847	0.921718
C	-0.984083	3.273235	0.109337
C	-5.282974	-0.373574	-0.746141
C	-0.979251	4.585498	0.862778
C	-2.105655	2.352456	0.549873
H	2.532979	0.354458	-1.806334
H	4.418290	-0.826227	-0.953393
H	0.276554	-3.199702	-0.163525
H	5.862782	1.092729	-0.445937
H	4.478383	2.085154	-0.013667
H	4.685412	1.538695	-1.677869
H	3.834657	0.307579	1.834964
H	3.692581	-1.385745	1.362102
H	5.257483	-0.592185	1.349703
H	0.799695	-0.532463	0.982285
H	2.284205	1.519733	0.846552
H	-0.486022	-3.872121	2.122394
H	1.216598	-3.425252	2.062815
H	0.041270	-2.307759	2.750768
H	-0.967132	-1.725252	-1.821727
H	-2.159547	-2.033515	2.280657
H	-3.170517	-0.835938	-2.391987
H	-4.353673	-1.139514	1.704984
H	-1.067657	3.474817	-0.961342
H	-5.197189	0.548513	-1.323147
H	-5.845754	-1.080676	-1.359107
H	-5.880248	-0.158209	0.139260
H	-0.155356	5.225890	0.545900
H	-1.907784	5.122343	0.667742
H	-0.903152	4.431254	1.940614
H	-2.101220	1.410565	0.001085
H	-3.068578	2.831170	0.366866
H	-2.039538	2.131279	1.616865

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	1.225133
O2	C14	1.331464
O2	C20	1.442821
O3	C14	1.215409
N4	C9	1.454243
N4	C8	1.337062
N4	H33	1.009644
N5	H34	1.009119
N5	C6	1.441393
N5	C14	1.349990
C6	C7	1.538262
C6	H24	1.093761
C6	C8	1.531291
C7	C10	1.524430
C7	C11	1.525260
C7	H25	1.093227
C9	H26	1.091029
C9	C13	1.519622
C9	C12	1.518246
C10	H27	1.091266
C10	H29	1.091948
C10	H28	1.091580
C11	H32	1.090823
C11	H31	1.091163
C11	H30	1.092572
C12	C16	1.387618
C12	C15	1.396201
C13	H36	1.090017
C13	H37	1.091193
C13	H35	1.090012
C15	C18	1.382444
C15	H38	1.084223
C16	H39	1.082643
C16	C19	1.392016
C17	C21	1.499280
C17	C18	1.396613
C17	C19	1.388580
C18	H40	1.084149
C19	H41	1.083915
C20	H42	1.092691
C20	C22	1.513186
C20	C23	1.516519
C21	H43	1.091118
C21	H45	1.089520
C21	H44	1.091990
C22	H46	1.090558
C22	H47	1.090145
C22	H48	1.091473
C23	H51	1.091679
C23	H49	1.090113
C23	H50	1.090816

Solvation input


CPCM Dielectric	-0.03999263Eh
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	-1038.16507474	Eh
Nuclear Repulsion	2092.39206458	Eh
Electronic Energy	-3130.55713932	Eh
One Electron Energy	-5570.30901065	Eh
Two Electron Energy	2439.75187133	Eh
Potential Energy	-2071.56451097	Eh
Kinetic Energy	1033.39943623	Eh
Virial Ratio	2.00461161
Dispersion correction	-0.028000188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40688	-0.73116	-0.32428
y	8.13920	-6.57648	1.56272
z	9.85576	-7.22464	2.63111
μ [Debye]			7.82197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16507474	Eh
Final Single Point Energy	-1038.19307493
CPCM Dielectric	-0.03999263	Eh
Nuclear Repulsion	2092.39206458	Eh
Dispersion correction	-0.028000188	Eh

Report data

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