iprovalicarb_CONF342_octanol

Title:	iprovalicarb_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399026
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_CONF342_octanol
O	1.425899	-1.905172	-1.593417
O	0.696078	3.047523	0.509193
O	0.133042	1.860831	-1.329126
N	0.771325	-1.142269	0.428829
N	1.923986	1.299883	-0.061896
C	2.318593	0.197057	-0.901853
C	3.802087	-0.162962	-0.698114
C	1.446098	-1.045101	-0.721904
C	-0.076545	-2.270573	0.766993
C	4.698544	1.011900	-1.074400
C	4.118021	-0.673467	0.704110
C	-1.494390	-2.078654	0.275146
C	-0.037102	-2.498783	2.272594
C	0.852199	2.060419	-0.370443
C	-2.212617	-0.925779	0.588888
C	-2.128214	-3.068223	-0.462638
C	-4.169957	-1.772025	-0.559313
C	-3.526815	-0.777224	0.179475
C	-3.448270	-2.918211	-0.872268
C	-0.415310	3.953992	0.344385
C	-5.588370	-1.591016	-1.011855
C	-0.052794	5.198504	1.126434
C	-1.701179	3.317768	0.835183
H	2.201387	0.489402	-1.948874
H	4.003309	-0.973711	-1.403243
H	0.339806	-3.152473	0.276856
H	5.744804	0.703238	-1.080708
H	4.610970	1.841068	-0.369607
H	4.462056	1.393340	-2.069384
H	5.176811	-0.925355	0.778071
H	3.916684	0.070794	1.478433
H	3.557089	-1.574346	0.956098
H	0.828291	-0.380936	1.088880
H	2.499242	1.564062	0.723996
H	-0.651384	-3.358181	2.539825
H	0.981892	-2.695251	2.609450
H	-0.418633	-1.634521	2.820160
H	-1.747316	-0.132781	1.164624
H	-1.588961	-3.972306	-0.722191
H	-4.065558	0.127382	0.438958
H	-3.918925	-3.707740	-1.446739
H	-0.509791	4.209234	-0.714067
H	-5.661126	-0.824942	-1.786872
H	-5.999987	-2.512075	-1.423584
H	-6.234180	-1.274239	-0.191527
H	-0.841075	5.943022	1.014770
H	0.057278	4.986460	2.191539
H	0.875049	5.643411	0.764788
H	-2.518775	4.034520	0.747609
H	-1.623444	3.028074	1.884868
H	-1.976338	2.439328	0.251714

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	1.224608
O2	C14	1.331356
O2	C20	1.443617
O3	C14	1.214947
N4	C8	1.337515
N4	H33	1.009228
N4	C9	1.451313
N5	C6	1.441342
N5	H34	1.009126
N5	C14	1.349942
C6	H24	1.093369
C6	C8	1.528589
C6	C7	1.540090
C7	C11	1.525340
C7	H25	1.093166
C7	C10	1.524968
C9	C13	1.523309
C9	C12	1.512954
C9	H26	1.091481
C10	H28	1.091752
C10	H29	1.091520
C10	H27	1.090858
C11	H32	1.090745
C11	H31	1.092720
C11	H30	1.090850
C12	C15	1.394061
C12	C16	1.387554
C13	H36	1.091064
C13	H35	1.089642
C13	H37	1.091945
C15	C18	1.384487
C15	H38	1.084815
C16	C19	1.390269
C16	H39	1.084218
C17	C21	1.499818
C17	C19	1.390149
C17	C18	1.396090
C18	H40	1.084383
C19	H41	1.083923
C20	H42	1.092884
C20	C22	1.513879
C20	C23	1.516286
C21	H44	1.089633
C21	H45	1.091034
C21	H43	1.092160
C22	H46	1.090029
C22	H48	1.090698
C22	H47	1.091571
C23	H49	1.090810
C23	H50	1.091698
C23	H51	1.089865

Solvation input


CPCM Dielectric	-0.04442696Eh
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	-1038.16635881	Eh
Nuclear Repulsion	2045.69468497	Eh
Electronic Energy	-3083.86104378	Eh
One Electron Energy	-5476.99249557	Eh
Two Electron Energy	2393.13145180	Eh
Potential Energy	-2071.56108653	Eh
Kinetic Energy	1033.39472772	Eh
Virial Ratio	2.00461743
Dispersion correction	-0.025803088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78009	-2.31335	0.46674
y	7.90692	-6.49671	1.41021
z	9.63504	-6.86113	2.77391
μ [Debye]			7.99803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16635881	Eh
Final Single Point Energy	-1038.19216189
CPCM Dielectric	-0.04442696	Eh
Nuclear Repulsion	2045.69468497	Eh
Dispersion correction	-0.025803088	Eh

Report data

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