benalaxyl_CONF97_water

Title:	benalaxyl_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380841
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_CONF97_water
O	2.641680	0.540428	0.948224
O	0.457317	1.629488	-0.639362
O	3.565385	1.284643	-0.941560
N	0.618761	-0.605656	-0.534675
C	1.977433	-0.509644	-1.069665
C	-0.039726	-1.871388	-0.474954
C	-0.589099	-2.387002	-1.657012
C	-0.118825	-2.568629	0.731532
C	-0.066080	0.553788	-0.383593
C	-1.492860	0.457579	0.117425
C	2.734838	-1.827737	-0.961152
C	2.788150	0.563766	-0.361552
C	-1.221782	-3.622510	-1.612096
C	-0.762547	-3.805627	0.736018
C	-2.016702	1.796156	0.543980
C	-0.489580	-1.637320	-2.951820
C	0.431535	-2.032397	2.018459
C	-1.307332	-4.329951	-0.421527
C	-1.679437	2.309411	1.793640
C	-2.825714	2.552271	-0.296142
C	-2.141485	3.553571	2.196166
C	-3.292968	3.798026	0.104011
C	-2.950894	4.302499	1.350686
C	3.357432	1.513547	1.709185
H	1.944301	-0.211228	-2.121396
H	-1.553599	-0.254242	0.942895
H	-2.113316	0.036526	-0.679703
H	3.751179	-1.690135	-1.329337
H	2.789872	-2.185750	0.066475
H	2.274908	-2.602687	-1.572045
H	-1.652442	-4.033183	-2.516787
H	-0.834588	-4.359143	1.664411
H	-0.798587	-0.595062	-2.861376
H	0.531181	-1.635606	-3.339568
H	-1.117648	-2.097042	-3.712673
H	1.029710	-1.136280	1.884494
H	-0.377588	-1.790512	2.710834
H	1.054304	-2.779235	2.511876
H	-1.802252	-5.292022	-0.399128
H	-1.052408	1.729951	2.461583
H	-3.098365	2.164069	-1.270204
H	-1.871532	3.938510	3.170861
H	-3.924798	4.373663	-0.559760
H	-3.314083	5.272612	1.663552
H	3.075779	1.348472	2.744762
H	3.077818	2.525918	1.418430
H	4.434909	1.389524	1.605701

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	1.318147
O1	C24	1.427699
O2	C9	1.223312
O3	C12	1.208374
N4	C9	1.355044
N4	C5	1.463360
N4	C6	1.428023
C5	C12	1.520163
C5	H25	1.093749
C5	C11	1.524076
C6	C8	1.395711
C6	C7	1.401759
C7	C16	1.499485
C7	C13	1.388807
C8	C17	1.498874
C8	C14	1.394476
C9	C10	1.515248
C10	C15	1.499383
C10	H27	1.094379
C10	H26	1.091686
C11	H29	1.089596
C11	H30	1.088703
C11	H28	1.089699
C13	H31	1.082860
C13	C18	1.387532
C14	C18	1.382612
C14	H32	1.083274
C15	C20	1.389970
C15	C19	1.392418
C16	H34	1.091927
C16	H35	1.088444
C16	H33	1.090856
C17	H36	1.085719
C17	H38	1.090444
C17	H37	1.092049
C18	H39	1.082141
C19	H40	1.084014
C19	C21	1.386885
C20	H41	1.083437
C20	C22	1.389372
C21	C23	1.389558
C21	H42	1.082166
C22	C23	1.387698
C22	H43	1.082201
C23	H44	1.082086
C24	H46	1.089779
C24	H47	1.089517
C24	H45	1.085817

Solvation input


CPCM Dielectric	-0.04321702Eh
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	-1056.53913327	Eh
Nuclear Repulsion	2132.70543736	Eh
Electronic Energy	-3189.24457063	Eh
One Electron Energy	-5675.35877198	Eh
Two Electron Energy	2486.11420134	Eh
Potential Energy	-2108.43446073	Eh
Kinetic Energy	1051.89532746	Eh
Virial Ratio	2.00441470
Dispersion correction	-0.027042624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58174	-1.60912	-1.02737
y	-7.38140	4.77447	-2.60693
z	2.43479	-1.39522	1.03957
μ [Debye]			7.59665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53913327	Eh
Final Single Point Energy	-1056.56617589
CPCM Dielectric	-0.04321702	Eh
Nuclear Repulsion	2132.70543736	Eh
Dispersion correction	-0.027042624	Eh

Report data

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