iprovalicarb_CONF181_octanol

Title:	iprovalicarb_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399056
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_CONF181_octanol
O	0.999376	-1.106220	-0.905411
O	3.382246	2.856793	0.221331
O	1.457929	3.148611	1.363629
N	-0.247615	-0.961260	0.974252
N	1.652517	1.590688	-0.282046
C	0.304825	1.077499	-0.216703
C	-0.522312	1.457840	-1.457489
C	0.385361	-0.438834	-0.081982
C	-0.416861	-2.390313	1.181187
C	-1.902591	0.809126	-1.419503
C	-0.643034	2.971113	-1.579293
C	-1.627409	-2.900411	0.428842
C	-0.496067	-2.684850	2.671920
C	2.108364	2.582106	0.505581
C	-2.899400	-2.399766	0.702727
C	-1.501916	-3.873517	-0.553187
C	-3.887967	-3.850840	-0.965064
C	-4.008413	-2.868092	0.018597
C	-2.616698	-4.344071	-1.237801
C	4.040403	3.925236	0.932941
C	-5.091662	-4.334420	-1.717839
C	3.713698	5.259797	0.292665
C	5.520603	3.611438	0.889839
H	-0.173972	1.508239	0.664699
H	0.009546	1.080550	-2.338045
H	0.470657	-2.883525	0.782147
H	-1.858363	-0.280120	-1.467501
H	-2.498184	1.137280	-2.272618
H	-2.450592	1.083146	-0.514659
H	0.329063	3.460650	-1.649514
H	-1.200452	3.235665	-2.479493
H	-1.174886	3.397945	-0.725847
H	-0.766128	-0.339810	1.577286
H	2.270390	1.196595	-0.976445
H	-0.604613	-3.756051	2.838347
H	0.411407	-2.355341	3.179405
H	-1.347206	-2.187600	3.141057
H	-3.033094	-1.634474	1.459533
H	-0.523237	-4.276128	-0.788120
H	-4.986980	-2.465298	0.254526
H	-2.489730	-5.107109	-1.997191
H	3.704043	3.922539	1.972091
H	-5.965492	-4.412327	-1.070115
H	-5.353875	-3.648017	-2.526253
H	-4.919603	-5.312468	-2.166759
H	4.225019	6.059995	0.829424
H	4.044037	5.291520	-0.747278
H	2.645846	5.478374	0.322734
H	5.739782	2.650047	1.355992
H	6.072016	4.376392	1.436845
H	5.900067	3.594586	-0.133418

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	1.224930
O2	C20	1.442612
O2	C14	1.333801
O3	C14	1.216651
N4	C9	1.453843
N4	C8	1.337616
N4	H33	1.009310
N5	C14	1.345757
N5	H34	1.009587
N5	C6	1.443574
C6	C8	1.524435
C6	H24	1.091629
C6	C7	1.538949
C7	C11	1.522959
C7	C10	1.525596
C7	H25	1.095719
C9	C13	1.521614
C9	H26	1.090953
C9	C12	1.513819
C10	H28	1.090973
C10	H27	1.091200
C10	H29	1.092765
C11	H32	1.092439
C11	H31	1.091358
C11	H30	1.090665
C12	C16	1.388188
C12	C15	1.394138
C13	H36	1.090700
C13	H35	1.089473
C13	H37	1.091689
C15	H38	1.084574
C15	C18	1.384656
C16	H39	1.084021
C16	C19	1.390272
C17	C18	1.395668
C17	C19	1.390607
C17	C21	1.499800
C18	H40	1.084204
C19	H41	1.083984
C20	C23	1.513710
C20	H42	1.092235
C20	C22	1.515831
C21	H45	1.089822
C21	H44	1.092446
C21	H43	1.090502
C22	H46	1.090814
C22	H47	1.091610
C22	H48	1.090407
C23	H49	1.090693
C23	H50	1.090150
C23	H51	1.091481

Solvation input


CPCM Dielectric	-0.03716867Eh
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	-1038.16673134	Eh
Nuclear Repulsion	1975.55532815	Eh
Electronic Energy	-3013.72205949	Eh
One Electron Energy	-5336.74204815	Eh
Two Electron Energy	2323.01998866	Eh
Potential Energy	-2071.56508899	Eh
Kinetic Energy	1033.39835765	Eh
Virial Ratio	2.00461426
Dispersion correction	-0.024762530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79806	2.02885	-0.76921
y	8.73227	-8.78692	-0.05465
z	-1.83680	2.33150	0.49470
μ [Debye]			2.32877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16673134	Eh
Final Single Point Energy	-1038.19149387
CPCM Dielectric	-0.03716867	Eh
Nuclear Repulsion	1975.55532815	Eh
Dispersion correction	-0.024762530	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License