iprovalicarb_CONF196_octanol

Title:	iprovalicarb_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399050
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_CONF196_octanol
O	-0.734680	0.150682	-1.421587
O	2.078086	3.692833	-1.018147
O	3.344212	2.090771	-0.058060
N	0.379751	-1.655915	-0.650156
N	1.100696	1.839564	-0.335884
C	1.001685	0.510855	0.206716
C	0.433607	0.485146	1.645628
C	0.133998	-0.340936	-0.713367
C	-0.468285	-2.657192	-1.275412
C	1.342016	1.255624	2.595048
C	-0.997416	1.004317	1.727577
C	-1.675510	-2.959230	-0.413486
C	0.355010	-3.901070	-1.574805
C	2.264923	2.506247	-0.435767
C	-2.962796	-2.730579	-0.882199
C	-1.524231	-3.476772	0.871053
C	-3.924158	-3.545144	1.185149
C	-4.070395	-3.022785	-0.096299
C	-2.629673	-3.766695	1.654340
C	3.198532	4.593969	-1.121552
C	-5.117453	-3.835969	2.045699
C	3.397112	5.331022	0.188230
C	2.882820	5.530552	-2.267643
H	2.006299	0.083839	0.238587
H	0.434412	-0.564102	1.959647
H	-0.817020	-2.243426	-2.222910
H	1.350436	2.323721	2.369146
H	2.370945	0.894452	2.558989
H	0.991878	1.146331	3.622720
H	-1.077354	2.030463	1.362321
H	-1.702008	0.390249	1.165436
H	-1.335296	1.006771	2.764979
H	1.092802	-1.980845	-0.013153
H	0.265766	2.258394	-0.717958
H	-0.262542	-4.652742	-2.065158
H	1.187012	-3.662812	-2.238640
H	0.762294	-4.347305	-0.665542
H	-3.106560	-2.325277	-1.877295
H	-0.533229	-3.663805	1.269935
H	-5.063866	-2.839423	-0.489426
H	-2.484261	-4.176871	2.647270
H	4.096737	4.021928	-1.364753
H	-5.412711	-2.954763	2.620089
H	-5.980402	-4.134914	1.450564
H	-4.911777	-4.631633	2.761866
H	3.617393	4.652144	1.012311
H	4.237547	6.020440	0.099765
H	2.512129	5.914473	0.449268
H	2.736215	4.985819	-3.201185
H	3.713597	6.220612	-2.415515
H	1.988056	6.123392	-2.069076

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	1.223873
O2	C14	1.334939
O2	C20	1.441575
O3	C14	1.216613
N4	H33	1.009849
N4	C8	1.339239
N4	C9	1.453501
N5	C6	1.438640
N5	C14	1.345313
N5	H34	1.009211
C6	H24	1.092066
C6	C7	1.547204
C6	C8	1.524789
C7	H25	1.095231
C7	C10	1.523234
C7	C11	1.524494
C9	H26	1.091133
C9	C13	1.521408
C9	C12	1.513782
C10	H27	1.091757
C10	H29	1.091170
C10	H28	1.091073
C11	H32	1.091042
C11	H30	1.092144
C11	H31	1.090657
C12	C16	1.393117
C12	C15	1.388913
C13	H35	1.089416
C13	H37	1.091680
C13	H36	1.090720
C15	H38	1.084045
C15	C18	1.389172
C16	H39	1.084515
C16	C19	1.385495
C17	C18	1.391529
C17	C19	1.394603
C17	C21	1.499693
C18	H40	1.084046
C19	H41	1.084112
C20	H42	1.092314
C20	C23	1.513402
C20	C22	1.515985
C21	H43	1.092532
C21	H45	1.090082
C21	H44	1.090062
C22	H47	1.090621
C22	H46	1.090187
C22	H48	1.091673
C23	H51	1.091554
C23	H49	1.090746
C23	H50	1.090064

Solvation input


CPCM Dielectric	-0.03750912Eh
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	-1038.16689122	Eh
Nuclear Repulsion	1980.39244805	Eh
Electronic Energy	-3018.55933927	Eh
One Electron Energy	-5346.47012393	Eh
Two Electron Energy	2327.91078466	Eh
Potential Energy	-2071.56941658	Eh
Kinetic Energy	1033.40252536	Eh
Virial Ratio	2.00461037
Dispersion correction	-0.024677121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04066	-1.18061	-0.13995
y	6.01915	-7.05847	-1.03932
z	8.78946	-7.91873	0.87073
μ [Debye]			3.46464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16689122	Eh
Final Single Point Energy	-1038.19156834
CPCM Dielectric	-0.03750912	Eh
Nuclear Repulsion	1980.39244805	Eh
Dispersion correction	-0.024677121	Eh

Report data

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