iprovalicarb_CONF363_octanol

Title:	iprovalicarb_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399021
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_CONF363_octanol
O	1.695184	-2.226897	-1.175951
O	0.829272	3.045848	0.625512
O	0.365660	2.183191	-1.408371
N	0.643336	-1.193473	0.537606
N	1.830239	1.180243	0.016076
C	2.194070	0.085694	-0.846643
C	3.718493	-0.116396	-0.906899
C	1.482282	-1.225861	-0.503638
C	-0.190447	-2.308278	0.947820
C	4.399736	1.114514	-1.489937
C	4.320530	-0.494040	0.442919
C	-1.586042	-2.181992	0.377968
C	-0.205226	-2.406620	2.467661
C	0.955195	2.144170	-0.347777
C	-2.368634	-1.062033	0.644835
C	-2.126034	-3.188233	-0.414366
C	-4.199114	-1.963330	-0.658942
C	-3.653432	-0.955920	0.134165
C	-3.412843	-3.081743	-0.923419
C	-0.102996	4.133131	0.452505
C	-5.581198	-1.843963	-1.228672
C	0.348895	5.224864	1.398163
C	-1.515003	3.665853	0.745416
H	1.857501	0.335868	-1.856142
H	3.884780	-0.948857	-1.594509
H	0.263824	-3.215699	0.548795
H	5.465956	0.931457	-1.631944
H	4.302947	1.984016	-0.836736
H	3.980114	1.381166	-2.462275
H	3.866593	-1.392467	0.866287
H	5.387271	-0.695346	0.335675
H	4.226757	0.306934	1.180359
H	0.502720	-0.312421	1.008629
H	2.308264	1.285511	0.899483
H	-0.820620	-3.247431	2.787421
H	0.802694	-2.559132	2.855882
H	-0.613333	-1.503666	2.926536
H	-1.980743	-0.257317	1.260532
H	-1.533894	-4.068835	-0.636547
H	-4.242945	-0.074202	0.357940
H	-3.808543	-3.882229	-1.538287
H	-0.036661	4.498136	-0.575349
H	-6.140352	-1.034033	-0.760757
H	-5.550722	-1.641986	-2.301555
H	-6.151221	-2.764259	-1.094542
H	-0.299043	6.094516	1.290072
H	0.300611	4.901995	2.439691
H	1.368681	5.545869	1.182851
H	-2.208157	4.500865	0.635450
H	-1.601878	3.292640	1.767730
H	-1.840866	2.880912	0.062592

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	1.224502
O2	C14	1.332731
O2	C20	1.442650
O3	C14	1.214057
N4	H33	1.008904
N4	C8	1.337561
N4	C9	1.451296
N5	H34	1.009949
N5	C14	1.351757
N5	C6	1.440380
C6	H24	1.093139
C6	C7	1.538940
C6	C8	1.531167
C7	C11	1.525474
C7	H25	1.092451
C7	C10	1.522880
C9	H26	1.090411
C9	C13	1.523091
C9	C12	1.512734
C10	H28	1.091821
C10	H27	1.091101
C10	H29	1.092075
C11	H32	1.092781
C11	H30	1.092003
C11	H31	1.090854
C12	C16	1.389930
C12	C15	1.392112
C13	H37	1.091991
C13	H35	1.089917
C13	H36	1.090815
C15	H38	1.084947
C15	C18	1.386633
C16	H39	1.084184
C16	C19	1.387931
C17	C19	1.392486
C17	C21	1.499666
C17	C18	1.393435
C18	H40	1.083987
C19	H41	1.084167
C20	H42	1.092755
C20	C23	1.515886
C20	C22	1.513392
C21	H44	1.092154
C21	H45	1.090808
C21	H43	1.089763
C22	H47	1.091493
C22	H48	1.090581
C22	H46	1.089863
C23	H49	1.090780
C23	H50	1.091770
C23	H51	1.090215

Solvation input


CPCM Dielectric	-0.04049145Eh
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	-1038.16650407	Eh
Nuclear Repulsion	2021.97050680	Eh
Electronic Energy	-3060.13701087	Eh
One Electron Energy	-5429.10712881	Eh
Two Electron Energy	2368.97011794	Eh
Potential Energy	-2071.56610888	Eh
Kinetic Energy	1033.39960481	Eh
Virial Ratio	2.00461283
Dispersion correction	-0.024587060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.27868	-2.46816	-0.18948
y	9.36088	-7.93854	1.42234
z	7.71212	-5.27409	2.43803
μ [Debye]			7.19061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16650407	Eh
Final Single Point Energy	-1038.19109113
CPCM Dielectric	-0.04049145	Eh
Nuclear Repulsion	2021.9705068	Eh
Dispersion correction	-0.024587060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License