benalaxyl_CONF72_water

Title:	benalaxyl_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380847
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_CONF72_water
O	3.521497	1.250053	-0.557559
O	0.441330	1.613959	-0.512179
O	2.550724	0.486321	1.302544
N	0.575216	-0.621381	-0.437487
C	1.979264	-0.506857	-0.825650
C	-0.089161	-1.882763	-0.488729
C	-0.519685	-2.353326	-1.736070
C	-0.287775	-2.619997	0.680120
C	-0.114557	0.539721	-0.328012
C	-1.582504	0.454255	0.032269
C	2.716606	-1.836574	-0.744008
C	2.678368	0.474470	0.103245
C	-1.163462	-3.583086	-1.795421
C	-0.936572	-3.849799	0.579505
C	-2.093889	1.767416	0.545897
C	-0.273183	-1.568231	-2.989327
C	0.136671	-2.121603	2.028291
C	-1.370887	-4.328016	-0.643815
C	-1.678113	2.235363	1.790767
C	-2.973073	2.540894	-0.201876
C	-2.130455	3.452234	2.276262
C	-3.432077	3.760242	0.282708
C	-3.010185	4.219825	1.521618
C	4.282805	2.187708	0.206565
H	2.052288	-0.127608	-1.848742
H	-1.752370	-0.333926	0.767847
H	-2.135924	0.149414	-0.861315
H	3.769213	-1.680755	-0.979105
H	2.654088	-2.279194	0.249711
H	2.328994	-2.552010	-1.467217
H	-1.505518	-3.959029	-2.751640
H	-1.100623	-4.435477	1.475857
H	0.771353	-1.638410	-3.302928
H	-0.878729	-1.949013	-3.810121
H	-0.502881	-0.507786	-2.878508
H	-0.725149	-1.761564	2.595451
H	0.582738	-2.925336	2.614271
H	0.853728	-1.306774	1.972260
H	-1.873531	-5.284540	-0.703187
H	-0.993145	1.643368	2.387485
H	-3.304394	2.188737	-1.171436
H	-1.795529	3.803783	3.243444
H	-4.118118	4.350491	-0.310640
H	-3.364386	5.169877	1.899549
H	4.893930	2.729558	-0.508870
H	4.929189	1.686861	0.926272
H	3.633781	2.890834	0.728009

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	C12	1.322519
O1	C24	1.429221
O2	C9	1.223485
O3	C12	1.206131
N4	C9	1.354965
N4	C5	1.461211
N4	C6	1.426572
C5	H25	1.093563
C5	C12	1.521379
C5	C11	1.522658
C6	C8	1.396127
C6	C7	1.400943
C7	C13	1.389346
C7	C16	1.499263
C8	C17	1.498705
C8	C14	1.394085
C9	C10	1.513927
C10	C15	1.499907
C10	H26	1.091402
C10	H27	1.094392
C11	H30	1.088634
C11	H28	1.089739
C11	H29	1.089632
C13	H31	1.082908
C13	C18	1.387135
C14	H32	1.083226
C14	C18	1.383413
C15	C20	1.389387
C15	C19	1.393393
C16	H35	1.090681
C16	H33	1.092852
C16	H34	1.088753
C17	H37	1.090108
C17	H38	1.086856
C17	H36	1.092718
C18	H39	1.082180
C19	H40	1.084302
C19	C21	1.386035
C20	H41	1.083437
C20	C22	1.390078
C21	C23	1.390183
C21	H42	1.082221
C22	C23	1.387122
C22	H43	1.082177
C23	H44	1.082076
C24	H47	1.089735
C24	H46	1.089329
C24	H45	1.085782

Solvation input


CPCM Dielectric	-0.03972107Eh
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	-1056.53993938	Eh
Nuclear Repulsion	2120.73631567	Eh
Electronic Energy	-3177.27625505	Eh
One Electron Energy	-5652.15033369	Eh
Two Electron Energy	2474.87407864	Eh
Potential Energy	-2108.43698685	Eh
Kinetic Energy	1051.89704747	Eh
Virial Ratio	2.00441383
Dispersion correction	-0.026530919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61787	-2.66984	-0.05198
y	-5.86766	4.01315	-1.85450
z	-1.58445	0.63981	-0.94463
μ [Debye]			5.29171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53993938	Eh
Final Single Point Energy	-1056.5664703
CPCM Dielectric	-0.03972107	Eh
Nuclear Repulsion	2120.73631567	Eh
Dispersion correction	-0.026530919	Eh

Report data

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