benalaxyl_CONF41_octanol

Title:	benalaxyl_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380884
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF41_octanol
O	2.462144	0.901940	1.003036
O	1.341237	1.688271	-1.542260
O	4.123345	0.660695	-0.466482
N	0.739867	-0.318821	-0.741252
C	2.156361	-0.686550	-0.728532
C	-0.266437	-1.321137	-0.593724
C	-0.668609	-2.030825	-1.735787
C	-0.817334	-1.589041	0.660492
C	0.446439	0.916848	-1.222998
C	-1.008823	1.320001	-1.331399
C	2.417424	-2.005772	-0.012173
C	3.013005	0.390408	-0.081824
C	-1.660367	-2.994245	-1.606218
C	-1.805444	-2.569403	0.749516
C	-1.646133	1.579975	0.010491
C	-0.035646	-1.788262	-3.074264
C	-0.396746	-0.880037	1.910880
C	-2.228178	-3.262067	-0.368730
C	-2.849171	0.971169	0.350304
C	-1.053182	2.451923	0.921322
C	-3.455463	1.232115	1.571477
C	-1.654351	2.710543	2.144218
C	-2.859156	2.102596	2.473061
C	3.163569	1.948135	1.667832
H	2.521636	-0.776723	-1.756402
H	-1.584978	0.566952	-1.871038
H	-1.034533	2.228760	-1.935285
H	2.090518	-1.986671	1.027181
H	1.925232	-2.838303	-0.513497
H	3.487928	-2.212108	-0.025948
H	-1.988227	-3.543288	-2.480684
H	-2.248867	-2.783086	1.715045
H	0.090987	-0.731628	-3.311062
H	0.953456	-2.248376	-3.135354
H	-0.637554	-2.223938	-3.870782
H	0.065178	-1.580510	2.610435
H	0.310087	-0.077866	1.728311
H	-1.263485	-0.451539	2.416316
H	-3.000901	-4.015290	-0.280284
H	-3.315196	0.282538	-0.344313
H	-0.114189	2.935981	0.676931
H	-4.392916	0.750555	1.819748
H	-1.181428	3.390385	2.841601
H	-3.329679	2.306166	3.426556
H	3.293526	2.813602	1.017319
H	4.137401	1.618213	2.029855
H	2.545863	2.230370	2.516258

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	C24	1.424245
O1	C12	1.319861
O2	C9	1.223799
O3	C12	1.205766
N4	C9	1.358329
N4	C6	1.427953
N4	C5	1.463503
C5	H25	1.094566
C5	C11	1.523703
C5	C12	1.520496
C6	C7	1.403463
C6	C8	1.395822
C7	C13	1.388722
C7	C16	1.500333
C8	C17	1.497682
C8	C14	1.394775
C9	C10	1.513959
C10	H26	1.090985
C10	H27	1.091413
C10	C15	1.508118
C11	H28	1.089720
C11	H30	1.090295
C11	H29	1.089351
C13	C18	1.387629
C13	H31	1.083343
C14	H32	1.083758
C14	C18	1.381652
C15	C20	1.393376
C15	C19	1.390474
C16	H34	1.092593
C16	H33	1.090222
C16	H35	1.089288
C17	H36	1.092435
C17	H37	1.084630
C17	H38	1.091014
C18	H39	1.082713
C19	C21	1.388145
C19	H40	1.083460
C20	C22	1.386998
C20	H41	1.084319
C21	C23	1.387866
C21	H42	1.082754
C22	C23	1.388990
C22	H43	1.082675
C23	H44	1.082583
C24	H45	1.090454
C24	H46	1.090072
C24	H47	1.086758

Solvation input


CPCM Dielectric	-0.03008241Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1056.54711525	Eh
Nuclear Repulsion	2215.64699956	Eh
Electronic Energy	-3272.19411482	Eh
One Electron Energy	-5840.64784304	Eh
Two Electron Energy	2568.45372822	Eh
Potential Energy	-2108.42939534	Eh
Kinetic Energy	1051.88228009	Eh
Virial Ratio	2.00443475
Dispersion correction	-0.031593497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37507	0.40943	-1.96564
y	-5.84514	4.28733	-1.55782
z	4.12716	-3.02175	1.10540
μ [Debye]			6.96678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54711525	Eh
Final Single Point Energy	-1056.57870875
CPCM Dielectric	-0.03008241	Eh
Nuclear Repulsion	2215.64699956	Eh
Dispersion correction	-0.031593497	Eh

Report data

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