benalaxyl_CONF91_octanol

Title:	benalaxyl_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380870
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_CONF91_octanol
O	2.356084	0.662348	1.019513
O	0.498332	1.594900	-0.979762
O	3.610864	1.198881	-0.746909
N	0.587955	-0.617600	-0.626930
C	2.010023	-0.576358	-0.970473
C	-0.093491	-1.870446	-0.561871
C	-0.491092	-2.472634	-1.763386
C	-0.335613	-2.478323	0.672284
C	-0.079364	0.563565	-0.675085
C	-1.552314	0.570630	-0.321268
C	2.723857	-1.882560	-0.642193
C	2.726581	0.553023	-0.243753
C	-1.141611	-3.699249	-1.708994
C	-0.991447	-3.708205	0.684773
C	-1.918020	1.835402	0.404330
C	-0.205761	-1.833100	-3.089684
C	0.045727	-1.845349	1.976534
C	-1.390367	-4.315286	-0.491822
C	-1.396820	2.082106	1.673561
C	-2.774605	2.772322	-0.159807
C	-1.730235	3.236237	2.364146
C	-3.112921	3.930569	0.530451
C	-2.592524	4.165522	1.793939
C	2.930949	1.718692	1.784860
H	2.133567	-0.368819	-2.037627
H	-1.829375	-0.298708	0.274862
H	-2.118681	0.489814	-1.253849
H	3.781770	-1.783634	-0.884839
H	2.640981	-2.143773	0.412546
H	2.335901	-2.711243	-1.232351
H	-1.456665	-4.175854	-2.629146
H	-1.189332	-4.191379	1.634233
H	-0.449894	-0.770449	-3.111602
H	0.848717	-1.925726	-3.361652
H	-0.779802	-2.313851	-3.880774
H	-0.840906	-1.485310	2.503907
H	0.524995	-2.572776	2.632756
H	0.723457	-1.005359	1.858885
H	-1.897818	-5.270994	-0.463229
H	-0.719465	1.367327	2.128395
H	-3.185231	2.598690	-1.147328
H	-1.317279	3.411946	3.349271
H	-3.783347	4.649271	0.076789
H	-2.855438	5.066444	2.333111
H	2.490530	1.644677	2.775121
H	2.688310	2.691965	1.358055
H	4.013248	1.617503	1.864535

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	C12	1.321008
O1	C24	1.425513
O2	C9	1.220743
O3	C12	1.205095
N4	C5	1.463557
N4	C9	1.357492
N4	C6	1.427664
C5	C12	1.522195
C5	H25	1.094145
C5	C11	1.524300
C6	C8	1.396881
C6	C7	1.401555
C7	C13	1.389503
C7	C16	1.499828
C8	C17	1.499048
C8	C14	1.393874
C9	C10	1.514866
C10	C15	1.503290
C10	H26	1.089900
C10	H27	1.094080
C11	H30	1.088812
C11	H28	1.089882
C11	H29	1.089759
C13	C18	1.386683
C13	H31	1.083093
C14	C18	1.382773
C14	H32	1.083554
C15	C19	1.394080
C15	C20	1.389175
C16	H33	1.090554
C16	H34	1.092918
C16	H35	1.089251
C17	H37	1.090631
C17	H38	1.085699
C17	H36	1.092643
C18	H39	1.082452
C19	C21	1.385674
C19	H40	1.084709
C20	C22	1.390126
C20	H41	1.083494
C21	H42	1.082533
C21	C23	1.390054
C22	H43	1.082503
C22	C23	1.386513
C23	H44	1.082354
C24	H46	1.090090
C24	H47	1.089935
C24	H45	1.086307

Solvation input


CPCM Dielectric	-0.03428480Eh
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	-1056.54778605	Eh
Nuclear Repulsion	2146.97695197	Eh
Electronic Energy	-3203.52473802	Eh
One Electron Energy	-5703.62412026	Eh
Two Electron Energy	2500.09938224	Eh
Potential Energy	-2108.43394858	Eh
Kinetic Energy	1051.88616253	Eh
Virial Ratio	2.00443168
Dispersion correction	-0.028029061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05473	-1.12596	-1.18069
y	-6.97185	4.69947	-2.27238
z	3.10644	-2.11027	0.99617
μ [Debye]			6.98420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54778605	Eh
Final Single Point Energy	-1056.57581511
CPCM Dielectric	-0.0342848	Eh
Nuclear Repulsion	2146.97695197	Eh
Dispersion correction	-0.028029061	Eh

Report data

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