iprovalicarb_CONF227_octanol

Title:	iprovalicarb_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399038
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_CONF227_octanol
O	-0.575625	-0.092206	-1.330232
O	1.708093	3.718869	-1.121813
O	3.249606	2.349045	-0.203091
N	0.648926	-1.787172	-0.489371
N	1.046046	1.790085	-0.292397
C	1.171136	0.458153	0.236275
C	0.747143	0.353057	1.719734
C	0.333545	-0.491752	-0.615482
C	-0.170679	-2.849997	-1.045997
C	1.617927	1.241423	2.598360
C	-0.730470	0.663643	1.927748
C	-1.474271	-2.994153	-0.289069
C	0.625948	-4.146589	-1.044437
C	2.099240	2.598530	-0.510346
C	-1.483549	-3.131888	1.096225
C	-2.690597	-3.011138	-0.959642
C	-3.898685	-3.308553	1.117257
C	-2.675879	-3.286746	1.786245
C	-3.883892	-3.169045	-0.267857
C	2.685031	4.741939	-1.397491
C	-5.190192	-3.447906	1.867228
C	2.907201	5.598091	-0.166742
C	2.141062	5.536596	-2.565871
H	2.219708	0.159067	0.165351
H	0.924116	-0.684639	2.021158
H	-0.400663	-2.590344	-2.081992
H	2.679589	1.022191	2.475116
H	1.371703	1.085999	3.650087
H	1.463377	2.300387	2.383624
H	-0.978308	1.676656	1.603472
H	-1.387605	-0.027471	1.397951
H	-0.984922	0.593369	2.986400
H	1.395270	-2.045675	0.139803
H	0.142884	2.069492	-0.646309
H	0.035492	-4.950562	-1.481954
H	1.540368	-4.043284	-1.630440
H	0.899593	-4.447785	-0.031277
H	-0.552094	-3.117290	1.651223
H	-2.709506	-2.900035	-2.037885
H	-2.654817	-3.394268	2.864699
H	-4.818588	-3.178225	-0.816955
H	3.624662	4.269563	-1.692771
H	-5.043568	-3.931517	2.832964
H	-5.641821	-2.471899	2.059843
H	-5.919927	-4.032678	1.306680
H	3.300995	5.019519	0.669174
H	3.630265	6.383433	-0.390720
H	1.980247	6.079132	0.151379
H	1.993993	4.906173	-3.443719
H	2.848098	6.320541	-2.837614
H	1.190593	6.014383	-2.321102

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	1.223558
O2	C14	1.334933
O2	C20	1.441207
O3	C14	1.216549
N4	H33	1.009808
N4	C9	1.452991
N4	C8	1.339210
N5	C6	1.438466
N5	C14	1.345475
N5	H34	1.009467
C6	C7	1.546436
C6	H24	1.092697
C6	C8	1.526227
C7	H25	1.094983
C7	C10	1.522972
C7	C11	1.524163
C9	C12	1.514290
C9	H26	1.092519
C9	C13	1.521765
C10	H29	1.091514
C10	H27	1.091044
C10	H28	1.091289
C11	H32	1.091068
C11	H30	1.092142
C11	H31	1.090940
C12	C16	1.389030
C12	C15	1.392155
C13	H35	1.089235
C13	H37	1.091830
C13	H36	1.090979
C15	C18	1.386275
C15	H38	1.084364
C16	H39	1.084117
C16	C19	1.388328
C17	C19	1.392200
C17	C18	1.394014
C17	C21	1.499955
C18	H40	1.084005
C19	H41	1.084089
C20	H42	1.092353
C20	C23	1.514098
C20	C22	1.515618
C21	H45	1.090269
C21	H43	1.089965
C21	H44	1.092547
C22	H47	1.090757
C22	H46	1.090218
C22	H48	1.091717
C23	H51	1.091597
C23	H49	1.090724
C23	H50	1.090098

Solvation input


CPCM Dielectric	-0.03825797Eh
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	-1038.16693345	Eh
Nuclear Repulsion	1991.10095656	Eh
Electronic Energy	-3029.26789001	Eh
One Electron Energy	-5367.98055445	Eh
Two Electron Energy	2338.71266445	Eh
Potential Energy	-2071.56712118	Eh
Kinetic Energy	1033.40018773	Eh
Virial Ratio	2.00461268
Dispersion correction	-0.025269373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25725	-0.34930	-0.09205
y	5.96670	-7.05566	-1.08895
z	8.55820	-7.67932	0.87887
μ [Debye]			3.56461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16693345	Eh
Final Single Point Energy	-1038.19220282
CPCM Dielectric	-0.03825797	Eh
Nuclear Repulsion	1991.10095656	Eh
Dispersion correction	-0.025269373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License