benalaxyl_CONF2_water

Title:	benalaxyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380864
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_CONF2_water
O	3.912680	1.079821	-0.894289
O	1.402732	1.875916	0.721538
O	3.526744	-0.243273	0.861279
N	0.770048	-0.152699	0.016599
C	1.895558	-0.129633	-0.918180
C	-0.208893	-1.188473	-0.059590
C	-1.140751	-1.154798	-1.103232
C	-0.211130	-2.212906	0.891284
C	0.601570	0.948293	0.786367
C	-0.600058	1.021253	1.704718
C	2.139293	-1.480730	-1.580133
C	3.173853	0.244652	-0.183887
C	-2.092525	-2.164827	-1.173697
C	-1.189905	-3.199330	0.793920
C	-1.846567	1.407919	0.948014
C	-1.135838	-0.062843	-2.128495
C	0.778048	-2.261984	2.016355
C	-2.122199	-3.177987	-0.229388
C	-1.919189	2.632168	0.286184
C	-2.929388	0.538912	0.874995
C	-3.047980	2.972684	-0.444658
C	-4.059881	0.878063	0.145367
C	-4.120591	2.093611	-0.521025
C	5.196495	1.426945	-0.370783
H	1.710554	0.615187	-1.696976
H	-0.370149	1.772117	2.461556
H	-0.761785	0.079490	2.226946
H	2.316145	-2.267848	-0.848084
H	1.306246	-1.777912	-2.213645
H	3.017799	-1.411444	-2.221605
H	-2.825921	-2.147448	-1.970138
H	-1.211480	-3.996649	1.526654
H	-2.089147	-0.026267	-2.652987
H	-0.965785	0.919917	-1.690503
H	-0.361504	-0.221244	-2.883385
H	0.408113	-1.724236	2.893335
H	0.952343	-3.290606	2.330151
H	1.736334	-1.820417	1.752898
H	-2.874023	-3.953957	-0.292010
H	-1.087258	3.324735	0.336239
H	-2.884166	-0.417796	1.381576
H	-3.089236	3.925121	-0.956961
H	-4.891452	0.187325	0.093509
H	-5.000143	2.356514	-1.094070
H	5.638316	2.107636	-1.092207
H	5.834360	0.550043	-0.265617
H	5.109188	1.930845	0.591079

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	1.429243
O1	C12	1.322136
O2	C9	1.227415
O3	C12	1.206223
N4	C9	1.353924
N4	C5	1.463255
N4	C6	1.427220
C5	H25	1.093392
C5	C12	1.520958
C5	C11	1.524156
C6	C8	1.397723
C6	C7	1.399529
C7	C16	1.497850
C7	C13	1.389603
C8	C17	1.498888
C8	C14	1.393023
C9	C10	1.514134
C10	H26	1.090623
C10	C15	1.508607
C10	H27	1.088942
C11	H30	1.089981
C11	H28	1.089370
C11	H29	1.087944
C13	H31	1.082816
C13	C18	1.385313
C14	H32	1.083089
C14	C18	1.384481
C15	C19	1.393585
C15	C20	1.390326
C16	H33	1.088682
C16	H34	1.089299
C16	H35	1.092951
C17	H38	1.087522
C17	H37	1.089454
C17	H36	1.093215
C18	H39	1.082262
C19	H40	1.083635
C19	C21	1.387173
C20	C22	1.387586
C20	H41	1.083494
C21	H42	1.082263
C21	C23	1.388919
C22	H43	1.082275
C22	C23	1.387559
C23	H44	1.082178
C24	H46	1.089444
C24	H45	1.085817
C24	H47	1.089365

Solvation input


CPCM Dielectric	-0.03519811Eh
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	-1056.53896401	Eh
Nuclear Repulsion	2188.79940779	Eh
Electronic Energy	-3245.33837179	Eh
One Electron Energy	-5787.73967642	Eh
Two Electron Energy	2542.40130463	Eh
Potential Energy	-2108.43896989	Eh
Kinetic Energy	1051.90000588	Eh
Virial Ratio	2.00441008
Dispersion correction	-0.030496073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06738	-0.99156	-1.05895
y	-5.01840	3.78008	-1.23832
z	-4.25744	2.95607	-1.30137
μ [Debye]			5.30034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53896401	Eh
Final Single Point Energy	-1056.56946008
CPCM Dielectric	-0.03519811	Eh
Nuclear Repulsion	2188.79940779	Eh
Dispersion correction	-0.030496073	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License