iprovalicarb_CONF556_octanol

Title:	iprovalicarb_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398976
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_CONF556_octanol
O	1.884750	-1.631516	-1.676373
O	0.175306	2.764727	0.414261
O	0.264728	1.459696	-1.431755
N	1.008441	-1.273028	0.381487
N	1.861619	1.361269	0.166245
C	2.615830	0.322201	-0.492116
C	3.913217	0.060690	0.293026
C	1.785466	-0.953715	-0.662212
C	0.079371	-2.392357	0.410774
C	4.662778	-1.158879	-0.232144
C	4.814081	1.291805	0.244911
C	-1.332918	-1.895846	0.162346
C	0.258648	-3.169507	1.704466
C	0.721198	1.837877	-0.370374
C	-1.726931	-1.590998	-1.140872
C	-2.251226	-1.691374	1.184527
C	-3.924846	-0.915116	-0.385740
C	-2.998015	-1.112814	-1.409784
C	-3.526591	-1.208384	0.913117
C	-1.123588	3.289778	0.070041
C	-5.306327	-0.415896	-0.687158
C	-1.247281	4.602528	0.811989
C	-2.204637	2.297858	0.453546
H	2.887967	0.638810	-1.504250
H	3.638504	-0.133341	1.336769
H	0.354041	-3.045676	-0.417827
H	5.627689	-1.241927	0.267440
H	4.852562	-1.085083	-1.303865
H	4.128592	-2.089830	-0.046704
H	4.345998	2.181370	0.667834
H	5.729998	1.114327	0.809739
H	5.098454	1.524482	-0.783387
H	0.949579	-0.619828	1.149941
H	2.171134	1.715184	1.059063
H	-0.439849	-4.004519	1.758459
H	1.269315	-3.574018	1.758229
H	0.105760	-2.545233	2.586428
H	-1.030750	-1.738791	-1.958483
H	-1.988574	-1.910819	2.211900
H	-3.275794	-0.890272	-2.433884
H	-4.220932	-1.058895	1.732015
H	-1.157897	3.479259	-1.005625
H	-5.816093	-0.074709	0.213497
H	-5.286326	0.413305	-1.395790
H	-5.921913	-1.200453	-1.132637
H	-0.460969	5.301276	0.523645
H	-2.204287	5.068140	0.577848
H	-1.201769	4.458251	1.892823
H	-2.181678	2.082342	1.523300
H	-2.107534	1.358861	-0.090286
H	-3.185846	2.711303	0.216552

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	1.223844
O2	C14	1.331428
O2	C20	1.442668
O3	C14	1.215695
N4	C9	1.454966
N4	H33	1.010275
N4	C8	1.339790
N5	C6	1.442891
N5	C14	1.347470
N5	H34	1.009049
C6	H24	1.094858
C6	C7	1.538847
C6	C8	1.531796
C7	H25	1.096592
C7	C11	1.526275
C7	C10	1.524793
C9	C13	1.519783
C9	H26	1.090343
C9	C12	1.517498
C10	H27	1.089741
C10	H29	1.089226
C10	H28	1.090894
C11	H30	1.090546
C11	H31	1.090611
C11	H32	1.091972
C12	C16	1.389227
C12	C15	1.395190
C13	H37	1.091306
C13	H36	1.089939
C13	H35	1.089981
C15	C18	1.384423
C15	H38	1.083973
C16	H39	1.082884
C16	C19	1.390503
C17	C21	1.499521
C17	C18	1.395266
C17	C19	1.389835
C18	H40	1.084190
C19	H41	1.083997
C20	C23	1.516459
C20	H42	1.092766
C20	C22	1.512977
C21	H44	1.090932
C21	H43	1.089702
C21	H45	1.092212
C22	H46	1.090723
C22	H48	1.091370
C22	H47	1.089714
C23	H49	1.091489
C23	H50	1.089448
C23	H51	1.090813

Solvation input


CPCM Dielectric	-0.04310029Eh
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	-1038.16391140	Eh
Nuclear Repulsion	2092.11346964	Eh
Electronic Energy	-3130.27738104	Eh
One Electron Energy	-5570.19107071	Eh
Two Electron Energy	2439.91368967	Eh
Potential Energy	-2071.57094507	Eh
Kinetic Energy	1033.40703367	Eh
Virial Ratio	2.00460310
Dispersion correction	-0.027855891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97477	-1.18899	-0.21422
y	5.13942	-3.97359	1.16583
z	9.04168	-5.96416	3.07752
μ [Debye]			8.38262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1639114	Eh
Final Single Point Energy	-1038.19176729
CPCM Dielectric	-0.04310029	Eh
Nuclear Repulsion	2092.11346964	Eh
Dispersion correction	-0.027855891	Eh

Report data

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