benalaxyl_CONF32_water

Title:	benalaxyl_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380861
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_CONF32_water
O	3.497136	-0.004714	0.566059
O	1.398145	1.990465	0.364963
O	3.896862	1.145452	-1.304163
N	0.819159	-0.116476	-0.134739
C	1.869411	-0.128813	-1.154245
C	-0.151973	-1.163365	-0.101279
C	-1.153187	-1.176163	-1.081034
C	-0.085849	-2.148534	0.886524
C	0.655292	1.034265	0.560690
C	-0.471751	1.117608	1.567401
C	2.149846	-1.530872	-1.682033
C	3.176708	0.444947	-0.633388
C	-2.100453	-2.191383	-1.048535
C	-1.061626	-3.143730	0.891733
C	-1.780127	1.455224	0.895290
C	-1.220752	-0.132786	-2.154018
C	0.969428	-2.165142	1.951708
C	-2.059616	-3.167963	-0.066082
C	-1.921191	2.646198	0.185532
C	-2.855457	0.575871	0.952957
C	-3.112197	2.946296	-0.459117
C	-4.048995	0.875374	0.311494
C	-4.179806	2.059867	-0.399772
C	4.717655	0.469020	1.137713
H	1.578043	0.508746	-1.993669
H	-0.201388	1.901212	2.276427
H	-0.572462	0.192730	2.134247
H	2.979500	-1.489376	-2.387352
H	2.414735	-2.225545	-0.885678
H	1.294260	-1.933878	-2.220450
H	-2.886281	-2.206618	-1.793392
H	-1.028881	-3.910193	1.656634
H	-0.959869	0.861343	-1.793857
H	-0.544587	-0.367005	-2.980494
H	-2.225708	-0.073970	-2.568780
H	1.775956	-1.462495	1.763392
H	0.540953	-1.923612	2.926734
H	1.407864	-3.159717	2.039696
H	-2.809321	-3.948321	-0.047582
H	-1.094625	3.344639	0.131416
H	-2.756449	-0.356605	1.495813
H	-3.206710	3.873662	-1.009036
H	-4.875565	0.178701	0.364079
H	-5.109417	2.293175	-0.902465
H	4.809569	-0.026568	2.099464
H	4.686348	1.547477	1.291623
H	5.577263	0.214137	0.518948

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	1.428593
O1	C12	1.320433
O2	C9	1.226564
O3	C12	1.208002
N4	C9	1.354503
N4	C6	1.428353
N4	C5	1.463753
C5	C11	1.524130
C5	C12	1.519710
C5	H25	1.093622
C6	C8	1.396669
C6	C7	1.400897
C7	C13	1.388899
C7	C16	1.498164
C8	C17	1.499501
C8	C14	1.393766
C9	C10	1.513486
C10	H26	1.090802
C10	C15	1.509161
C10	H27	1.089429
C11	H28	1.089735
C11	H29	1.089458
C11	H30	1.088271
C13	C18	1.385854
C13	H31	1.082853
C14	C18	1.383467
C14	H32	1.083333
C15	C19	1.393583
C15	C20	1.390296
C16	H34	1.093216
C16	H35	1.088772
C16	H33	1.089068
C17	H36	1.086123
C17	H38	1.090480
C17	H37	1.092064
C18	H39	1.082293
C19	H40	1.083494
C19	C21	1.387129
C20	C22	1.387699
C20	H41	1.083516
C21	H42	1.082290
C21	C23	1.388909
C22	H43	1.082283
C22	C23	1.387816
C23	H44	1.082271
C24	H46	1.089834
C24	H45	1.085827
C24	H47	1.089386

Solvation input


CPCM Dielectric	-0.03734298Eh
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	-1056.53750742	Eh
Nuclear Repulsion	2197.82029710	Eh
Electronic Energy	-3254.35780452	Eh
One Electron Energy	-5805.24946056	Eh
Two Electron Energy	2550.89165604	Eh
Potential Energy	-2108.43465131	Eh
Kinetic Energy	1051.89714389	Eh
Virial Ratio	2.00441142
Dispersion correction	-0.030891012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91840	-0.53610	-1.45450
y	-7.63775	5.13757	-2.50019
z	0.16849	0.58563	0.75412
μ [Debye]			7.59790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53750742	Eh
Final Single Point Energy	-1056.56839844
CPCM Dielectric	-0.03734298	Eh
Nuclear Repulsion	2197.8202971	Eh
Dispersion correction	-0.030891012	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License