benalaxyl_CONF5_water

Title:	benalaxyl_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380857
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_water
O	3.902281	1.072776	-0.910032
O	1.338435	1.885016	0.689587
O	3.500535	-0.185076	0.890866
N	0.759490	-0.171148	0.017558
C	1.888283	-0.137579	-0.911748
C	-0.201784	-1.222751	-0.060149
C	-1.140632	-1.197699	-1.097093
C	-0.173371	-2.256926	0.879521
C	0.563293	0.938731	0.770789
C	-0.638008	0.990443	1.692296
C	2.156534	-1.489290	-1.563523
C	3.158426	0.260765	-0.176179
C	-2.068911	-2.229670	-1.173050
C	-1.127829	-3.265729	0.776524
C	-1.872239	1.431682	0.945649
C	-1.165992	-0.092007	-2.107401
C	0.828421	-2.288296	1.993338
C	-2.066988	-3.254658	-0.241209
C	-2.950024	0.568401	0.783250
C	-1.936790	2.704169	0.381083
C	-4.066202	0.960612	0.057982
C	-3.053122	3.099272	-0.341369
C	-4.119361	2.225348	-0.510174
C	5.182204	1.436208	-0.391541
H	1.697462	0.598586	-1.697417
H	-0.399327	1.706498	2.479658
H	-0.820274	0.030569	2.172866
H	2.351766	-2.266563	-0.825649
H	1.327073	-1.809431	-2.190709
H	3.031020	-1.407794	-2.208809
H	-2.806913	-2.221934	-1.965300
H	-1.125113	-4.072609	1.498807
H	-0.339366	-0.169503	-2.817658
H	-2.087562	-0.123274	-2.685984
H	-1.105003	0.893197	-1.644979
H	0.924610	-3.295655	2.395653
H	1.814085	-1.952580	1.678450
H	0.525688	-1.643484	2.822261
H	-2.798947	-4.048878	-0.309285
H	-2.913888	-0.423455	1.217405
H	-1.109364	3.392369	0.505976
H	-4.893616	0.274070	-0.065591
H	-3.089859	4.090536	-0.774133
H	-4.988543	2.530933	-1.077828
H	5.090069	1.984393	0.545616
H	5.635511	2.080249	-1.139103
H	5.814999	0.562195	-0.239676

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	1.427977
O1	C12	1.323338
O2	C9	1.225926
O3	C12	1.205984
N4	C9	1.355611
N4	C5	1.462501
N4	C6	1.426869
C5	H25	1.093447
C5	C12	1.520856
C5	C11	1.524432
C6	C8	1.397607
C6	C7	1.399041
C7	C13	1.390121
C7	C16	1.497972
C8	C17	1.498386
C8	C14	1.392581
C9	C10	1.514917
C10	H26	1.090707
C10	C15	1.508476
C10	H27	1.088819
C11	H30	1.089845
C11	H28	1.089370
C11	H29	1.088052
C13	H31	1.082759
C13	C18	1.385255
C14	H32	1.082938
C14	C18	1.384891
C15	C20	1.393601
C15	C19	1.390413
C16	H34	1.088590
C16	H35	1.090037
C16	H33	1.092603
C17	H36	1.088982
C17	H38	1.092952
C17	H37	1.087839
C18	H39	1.082212
C19	C21	1.387695
C19	H40	1.083317
C20	H41	1.083444
C20	C22	1.387170
C21	H42	1.082231
C21	C23	1.387510
C22	H43	1.082238
C22	C23	1.388922
C23	H44	1.082169
C24	H45	1.089614
C24	H47	1.089675
C24	H46	1.085875

Solvation input


CPCM Dielectric	-0.03523590Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.53937816	Eh
Nuclear Repulsion	2183.67995424	Eh
Electronic Energy	-3240.21933240	Eh
One Electron Energy	-5777.50934123	Eh
Two Electron Energy	2537.29000883	Eh
Potential Energy	-2108.43988421	Eh
Kinetic Energy	1051.90050605	Eh
Virial Ratio	2.00440999
Dispersion correction	-0.030239125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12153	-1.11208	-0.99055
y	-5.10852	3.80647	-1.30204
z	-4.25356	2.96148	-1.29207
μ [Debye]			5.29888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53937816	Eh
Final Single Point Energy	-1056.56961728
CPCM Dielectric	-0.0352359	Eh
Nuclear Repulsion	2183.67995424	Eh
Dispersion correction	-0.030239125	Eh

Report data

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