benalaxyl_CONF45_octanol

Title:	benalaxyl_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380883
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_CONF45_octanol
O	2.415913	0.769220	1.144218
O	1.430809	1.733907	-1.395772
O	4.142727	0.573316	-0.254498
N	0.752874	-0.302672	-0.747547
C	2.159911	-0.702476	-0.695921
C	-0.282082	-1.285102	-0.690581
C	-0.658778	-1.917815	-1.885334
C	-0.884051	-1.610404	0.525331
C	0.507171	0.966217	-1.163648
C	-0.933610	1.415198	-1.288996
C	2.361873	-2.072143	-0.059976
C	3.009028	0.308597	0.059134
C	-1.674252	-2.863463	-1.847504
C	-1.897691	-2.569152	0.521968
C	-1.593772	1.629031	0.050290
C	0.023093	-1.597147	-3.182417
C	-0.488735	-0.990380	1.829802
C	-2.294092	-3.186620	-0.648309
C	-0.996391	2.434544	1.017594
C	-2.822079	1.041401	0.332340
C	-1.616351	2.646384	2.240130
C	-3.447142	1.256290	1.552929
C	-2.844944	2.058554	2.511981
C	3.108654	1.752249	1.907753
H	2.571284	-0.731888	-1.709637
H	-1.517875	0.705053	-1.875449
H	-0.919350	2.352275	-1.848375
H	1.998467	-2.111938	0.966253
H	1.867097	-2.855635	-0.631987
H	3.426434	-2.306190	-0.050711
H	-1.980975	-3.353933	-2.763255
H	-2.380244	-2.826751	1.457464
H	0.016814	-0.531072	-3.416455
H	1.068006	-1.915143	-3.179594
H	-0.464131	-2.109510	-4.010945
H	0.213987	-0.172558	1.714881
H	-1.366247	-0.606348	2.351348
H	-0.031209	-1.736258	2.484081
H	-3.085755	-3.924921	-0.630966
H	-0.039438	2.903696	0.818601
H	-3.293072	0.405443	-0.407654
H	-1.139017	3.273904	2.982118
H	-4.403909	0.791805	1.755602
H	-3.329329	2.224856	3.465740
H	2.442281	2.021638	2.722724
H	3.321911	2.640229	1.312053
H	4.039154	1.361904	2.320743

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	1.424508
O1	C12	1.319608
O2	C9	1.223248
O3	C12	1.205701
N4	C9	1.357788
N4	C6	1.428127
N4	C5	1.463647
C5	H25	1.094401
C5	C11	1.523549
C5	C12	1.520979
C6	C7	1.403446
C6	C8	1.395217
C7	C13	1.388117
C7	C16	1.500067
C8	C17	1.497448
C8	C14	1.395233
C9	C10	1.514314
C10	H26	1.090687
C10	H27	1.091431
C10	C15	1.508385
C11	H28	1.089401
C11	H30	1.090025
C11	H29	1.088972
C13	H31	1.083162
C13	C18	1.388056
C14	H32	1.083682
C14	C18	1.381285
C15	C19	1.393339
C15	C20	1.390539
C16	H35	1.089202
C16	H34	1.092233
C16	H33	1.091480
C17	H37	1.090650
C17	H38	1.092586
C17	H36	1.084370
C18	H39	1.082645
C19	C21	1.387019
C19	H40	1.084187
C20	C22	1.388063
C20	H41	1.083452
C21	C23	1.388844
C21	H42	1.082670
C22	C23	1.387822
C22	H43	1.082694
C23	H44	1.082562
C24	H46	1.090342
C24	H47	1.090303
C24	H45	1.086647

Solvation input


CPCM Dielectric	-0.03029633Eh
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	-1056.54748284	Eh
Nuclear Repulsion	2216.50468947	Eh
Electronic Energy	-3273.05217230	Eh
One Electron Energy	-5842.33662651	Eh
Two Electron Energy	2569.28445421	Eh
Potential Energy	-2108.43567239	Eh
Kinetic Energy	1051.88818955	Eh
Virial Ratio	2.00442946
Dispersion correction	-0.031639768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68258	0.64081	-2.04176
y	-5.98620	4.42458	-1.56161
z	3.68869	-2.75916	0.92953
μ [Debye]			6.94774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54748284	Eh
Final Single Point Energy	-1056.5791226
CPCM Dielectric	-0.03029633	Eh
Nuclear Repulsion	2216.50468947	Eh
Dispersion correction	-0.031639768	Eh

Report data

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