benalaxyl_CONF75_octanol

Title:	benalaxyl_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380873
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_CONF75_octanol
O	3.511075	1.248106	-0.700122
O	0.439090	1.610678	-0.798230
O	2.467673	0.699894	1.195091
N	0.554450	-0.607407	-0.510383
C	1.981297	-0.531359	-0.827271
C	-0.093868	-1.875957	-0.428550
C	-0.470685	-2.510856	-1.619476
C	-0.323473	-2.464359	0.817015
C	-0.135064	0.560617	-0.556807
C	-1.631504	0.521720	-0.307838
C	2.714064	-1.837438	-0.544728
C	2.638833	0.555576	0.011523
C	-1.087427	-3.753520	-1.542791
C	-0.943493	-3.712457	0.851939
C	-2.100192	1.765274	0.392935
C	-0.200222	-1.885853	-2.955461
C	0.036597	-1.791231	2.106931
C	-1.321519	-4.352789	-0.313991
C	-2.331050	2.945961	-0.307812
C	-2.286863	1.758423	1.771789
C	-2.738116	4.093842	0.356735
C	-2.692578	2.905680	2.440634
C	-2.916884	4.078633	1.734198
C	4.253770	2.259646	-0.020186
H	2.111672	-0.277230	-1.883214
H	-1.925186	-0.361393	0.257468
H	-2.114870	0.427403	-1.286138
H	3.772730	-1.711662	-0.773150
H	2.627584	-2.136704	0.499475
H	2.346309	-2.650279	-1.168728
H	-1.386908	-4.257283	-2.453684
H	-1.129996	-4.183433	1.809818
H	0.860292	-1.928199	-3.212393
H	-0.737985	-2.410650	-3.743060
H	-0.498739	-0.838824	-3.001405
H	-0.861251	-1.439800	2.621476
H	0.527886	-2.491286	2.783744
H	0.694893	-0.937089	1.974254
H	-1.801379	-5.322048	-0.268086
H	-2.199383	2.969702	-1.382543
H	-2.116692	0.846547	2.332953
H	-2.914667	5.004041	-0.202201
H	-2.833782	2.880976	3.513638
H	-3.233969	4.974678	2.252160
H	4.867038	1.841498	0.778208
H	3.596296	3.025157	0.391964
H	4.899808	2.709790	-0.768831

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	1.321682
O1	C24	1.427278
O2	C9	1.220887
O3	C12	1.204557
N4	C9	1.357153
N4	C5	1.463589
N4	C6	1.426966
C5	H25	1.093890
C5	C12	1.522287
C5	C11	1.524015
C6	C7	1.401211
C6	C8	1.396556
C7	C16	1.499545
C7	C13	1.389412
C8	C17	1.498878
C8	C14	1.394056
C9	C10	1.517508
C10	C15	1.502391
C10	H26	1.088902
C10	H27	1.095267
C11	H30	1.088729
C11	H28	1.090307
C11	H29	1.089678
C13	C18	1.387037
C13	H31	1.083140
C14	C18	1.382867
C14	H32	1.083575
C15	C19	1.392251
C15	C20	1.391449
C16	H33	1.092015
C16	H35	1.089722
C16	H34	1.088537
C17	H37	1.090650
C17	H38	1.086515
C17	H36	1.092882
C18	H39	1.082514
C19	H40	1.083027
C19	C21	1.387428
C20	C22	1.388581
C20	H41	1.084150
C21	C23	1.389098
C21	H42	1.082609
C22	C23	1.387510
C22	H43	1.082537
C23	H44	1.082462
C24	H46	1.090021
C24	H45	1.090128
C24	H47	1.086492

Solvation input


CPCM Dielectric	-0.03205230Eh
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	-1056.54905097	Eh
Nuclear Repulsion	2124.19786918	Eh
Electronic Energy	-3180.74692014	Eh
One Electron Energy	-5658.90303043	Eh
Two Electron Energy	2478.15611028	Eh
Potential Energy	-2108.42840004	Eh
Kinetic Energy	1051.87934907	Eh
Virial Ratio	2.00443939
Dispersion correction	-0.026728057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68088	-2.66357	0.01732
y	-6.01749	4.22006	-1.79742
z	-0.86360	0.08263	-0.78097
μ [Debye]			4.98150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54905097	Eh
Final Single Point Energy	-1056.57577902
CPCM Dielectric	-0.0320523	Eh
Nuclear Repulsion	2124.19786918	Eh
Dispersion correction	-0.026728057	Eh

Report data

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