benalaxyl_CONF33_octanol

Title:	benalaxyl_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380887
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_CONF33_octanol
O	3.459953	-0.005480	0.573310
O	1.333806	1.973133	0.421427
O	3.858182	1.183944	-1.271615
N	0.785515	-0.129272	-0.129088
C	1.835122	-0.098466	-1.149860
C	-0.142320	-1.212792	-0.084003
C	-1.158218	-1.273588	-1.043685
C	-0.009924	-2.192239	0.905744
C	0.600216	1.008383	0.587225
C	-0.551549	1.070567	1.570508
C	2.131526	-1.478683	-1.726587
C	3.140900	0.470247	-0.616326
C	-2.059326	-2.331969	-0.986698
C	-0.938776	-3.228461	0.936250
C	-1.827359	1.486991	0.880569
C	-1.288639	-0.237744	-2.118281
C	1.081522	-2.136553	1.931330
C	-1.955904	-3.299399	-0.001641
C	-1.920971	2.729201	0.255495
C	-2.921338	0.629648	0.836997
C	-3.081932	3.099574	-0.407273
C	-4.083432	0.998222	0.173699
C	-4.165842	2.232541	-0.454407
C	4.690127	0.433887	1.145316
H	1.534914	0.564550	-1.966551
H	-0.276545	1.806565	2.327660
H	-0.705309	0.122062	2.082744
H	2.949427	-1.399304	-2.442981
H	2.423610	-2.193914	-0.958321
H	1.276941	-1.884996	-2.264623
H	-2.856394	-2.389545	-1.717793
H	-0.857136	-3.992025	1.700249
H	-0.531911	-0.365186	-2.896683
H	-2.259435	-0.309696	-2.606366
H	-1.191240	0.777840	-1.734835
H	2.054121	-1.924792	1.492016
H	0.899327	-1.361498	2.680025
H	1.154376	-3.082922	2.465588
H	-2.668691	-4.113424	0.034365
H	-1.081647	3.413831	0.284409
H	-2.864873	-0.338484	1.320020
H	-3.139610	4.067862	-0.888107
H	-4.924391	0.316968	0.146077
H	-5.071020	2.520275	-0.973810
H	4.714311	1.518093	1.257142
H	5.545710	0.111990	0.551101
H	4.744317	-0.026659	2.128019

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	1.426030
O1	C12	1.320358
O2	C9	1.223269
O3	C12	1.205513
N4	C5	1.464445
N4	C6	1.427209
N4	C9	1.357092
C5	C12	1.520904
C5	H25	1.093937
C5	C11	1.524949
C6	C8	1.398730
C6	C7	1.398833
C7	C13	1.391191
C7	C16	1.498245
C8	C17	1.498727
C8	C14	1.391924
C9	C10	1.515676
C10	C15	1.509012
C10	H27	1.088894
C10	H26	1.091146
C11	H28	1.090176
C11	H29	1.089542
C11	H30	1.088526
C13	C18	1.384541
C13	H31	1.083112
C14	C18	1.385360
C14	H32	1.083231
C15	C19	1.393760
C15	C20	1.390585
C16	H33	1.093064
C16	H34	1.088967
C16	H35	1.089921
C17	H36	1.088020
C17	H38	1.089199
C17	H37	1.092909
C18	H39	1.082589
C19	H40	1.083522
C19	C21	1.387180
C20	C22	1.387903
C20	H41	1.083411
C21	H42	1.082640
C21	C23	1.388823
C22	H43	1.082627
C22	C23	1.387390
C23	H44	1.082551
C24	H45	1.090226
C24	H47	1.086621
C24	H46	1.090290

Solvation input


CPCM Dielectric	-0.03038360Eh
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	-1056.54795904	Eh
Nuclear Repulsion	2191.77189277	Eh
Electronic Energy	-3248.31985181	Eh
One Electron Energy	-5793.02938493	Eh
Two Electron Energy	2544.70953312	Eh
Potential Energy	-2108.43518668	Eh
Kinetic Energy	1051.88722764	Eh
Virial Ratio	2.00443083
Dispersion correction	-0.030576627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70513	-0.59441	-1.29954
y	-7.63712	5.31327	-2.32385
z	-0.07978	0.71968	0.63990
μ [Debye]			6.96032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54795904	Eh
Final Single Point Energy	-1056.57853567
CPCM Dielectric	-0.0303836	Eh
Nuclear Repulsion	2191.77189277	Eh
Dispersion correction	-0.030576627	Eh

Report data

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