benalaxyl_CONF5_octanol

Title:	benalaxyl_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380882
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_CONF5_octanol
O	3.894462	1.092453	-0.900262
O	1.348287	1.874812	0.682823
O	3.515082	-0.197794	0.880512
N	0.767774	-0.181151	0.008940
C	1.900078	-0.150875	-0.916602
C	-0.197521	-1.228974	-0.067842
C	-1.139739	-1.198128	-1.102999
C	-0.174414	-2.265558	0.869611
C	0.574317	0.930670	0.761968
C	-0.631413	0.984721	1.677717
C	2.175892	-1.508145	-1.553040
C	3.164469	0.261789	-0.176446
C	-2.074029	-2.224093	-1.178916
C	-1.132717	-3.271293	0.763577
C	-1.865838	1.431246	0.933467
C	-1.154957	-0.098295	-2.120168
C	0.817416	-2.306615	1.992826
C	-2.074061	-3.252997	-0.250991
C	-2.973880	0.597253	0.832525
C	-1.907779	2.682509	0.320782
C	-4.100559	0.999353	0.128942
C	-3.032138	3.085247	-0.384731
C	-4.131648	2.242768	-0.485703
C	5.163995	1.476449	-0.373457
H	1.708969	0.577854	-1.709576
H	-0.391767	1.698606	2.467414
H	-0.817016	0.024715	2.157760
H	2.374731	-2.276182	-0.806102
H	1.349446	-1.841238	-2.178152
H	3.051691	-1.430257	-2.197868
H	-2.814475	-2.211007	-1.969345
H	-1.132574	-4.080718	1.483795
H	-0.374258	-0.234806	-2.873052
H	-2.106060	-0.077680	-2.650230
H	-1.009119	0.886019	-1.676554
H	1.064165	-3.335943	2.252536
H	1.743080	-1.785846	1.759810
H	0.408242	-1.844348	2.895234
H	-2.809928	-4.044069	-0.320336
H	-2.955767	-0.378611	1.302855
H	-1.056559	3.349259	0.393556
H	-4.953829	0.336677	0.058811
H	-3.049630	4.059888	-0.855794
H	-5.009218	2.556410	-1.036571
H	5.058270	2.006970	0.572969
H	5.603158	2.144385	-1.109405
H	5.818452	0.615739	-0.234405

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	1.427127
O1	C12	1.321666
O2	C9	1.223396
O3	C12	1.204702
N4	C9	1.356696
N4	C5	1.462757
N4	C6	1.426753
C5	H25	1.093790
C5	C12	1.522106
C5	C11	1.524240
C6	C8	1.397805
C6	C7	1.400099
C7	C13	1.389700
C7	C16	1.498165
C8	C17	1.499008
C8	C14	1.393230
C9	C10	1.515026
C10	H26	1.091184
C10	C15	1.509006
C10	H27	1.089266
C11	H30	1.090364
C11	H28	1.089649
C11	H29	1.088453
C13	H31	1.083148
C13	C18	1.385528
C14	H32	1.083459
C14	C18	1.384128
C15	C20	1.393844
C15	C19	1.390500
C16	H34	1.089031
C16	H35	1.089466
C16	H33	1.093142
C17	H37	1.087359
C17	H36	1.089886
C17	H38	1.093368
C18	H39	1.082637
C19	C21	1.387847
C19	H40	1.083443
C20	H41	1.083710
C20	C22	1.387130
C21	H42	1.082648
C21	C23	1.387385
C22	H43	1.082650
C22	C23	1.388844
C23	H44	1.082569
C24	H47	1.090170
C24	H46	1.086564
C24	H45	1.090116

Solvation input


CPCM Dielectric	-0.02823353Eh
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	-1056.54884900	Eh
Nuclear Repulsion	2181.69137431	Eh
Electronic Energy	-3238.24022331	Eh
One Electron Energy	-5773.39368739	Eh
Two Electron Energy	2535.15346408	Eh
Potential Energy	-2108.43591083	Eh
Kinetic Energy	1051.88706183	Eh
Virial Ratio	2.00443183
Dispersion correction	-0.030143895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05878	-0.97351	-0.91473
y	-5.09422	3.92579	-1.16844
z	-4.16278	2.98162	-1.18116
μ [Debye]			4.82079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.548849	Eh
Final Single Point Energy	-1056.5789929
CPCM Dielectric	-0.02823353	Eh
Nuclear Repulsion	2181.69137431	Eh
Dispersion correction	-0.030143895	Eh

Report data

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