benalaxyl_CONF96_water

Title:	benalaxyl_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380842
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_CONF96_water
O	2.762899	0.647902	0.697231
O	0.385334	1.601233	-0.700399
O	3.453354	1.305985	-1.320150
N	0.621118	-0.619372	-0.488698
C	1.908999	-0.525476	-1.176050
C	0.010155	-1.893409	-0.281670
C	-0.652021	-2.491394	-1.363419
C	0.085046	-2.518175	0.963548
C	-0.076200	0.531532	-0.328518
C	-1.431909	0.427874	0.341250
C	2.710018	-1.818547	-1.082567
C	2.763548	0.602633	-0.620704
C	-1.239067	-3.735975	-1.177676
C	-0.517033	-3.767824	1.110345
C	-2.045159	1.776528	0.568334
C	-0.723543	-1.815071	-2.699700
C	0.759800	-1.896435	2.148798
C	-1.170442	-4.373134	0.053233
C	-3.029402	2.265551	-0.282905
C	-1.624354	2.568250	1.633721
C	-3.587065	3.520896	-0.074313
C	-2.177063	3.822558	1.844770
C	-3.161222	4.303322	0.989521
C	3.537292	1.672229	1.322045
H	1.751485	-0.287909	-2.231995
H	-1.323762	-0.105126	1.289425
H	-2.089599	-0.194805	-0.271464
H	2.893046	-2.114486	-0.050042
H	2.205447	-2.637447	-1.592125
H	3.672999	-1.680126	-1.573123
H	-1.755420	-4.209178	-2.003511
H	-0.468249	-4.266334	2.070881
H	-1.408601	-2.341891	-3.361498
H	-1.067334	-0.781817	-2.630807
H	0.248751	-1.795279	-3.196723
H	1.479281	-2.588181	2.588316
H	1.286711	-0.978920	1.905895
H	0.029915	-1.665141	2.927123
H	-1.630966	-5.343425	0.185407
H	-3.369518	1.660216	-1.114797
H	-0.861059	2.199547	2.309091
H	-4.355156	3.885623	-0.743684
H	-1.840098	4.425659	2.677775
H	-3.594301	5.281166	1.154358
H	3.380537	1.554802	2.389985
H	3.200841	2.662588	1.016920
H	4.598223	1.563189	1.100217

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	1.428049
O1	C12	1.318712
O2	C9	1.222935
O3	C12	1.208206
N4	C9	1.355172
N4	C5	1.462842
N4	C6	1.428043
C5	C12	1.520294
C5	H25	1.093741
C5	C11	1.523943
C6	C8	1.395173
C6	C7	1.402228
C7	C13	1.388562
C7	C16	1.499392
C8	C17	1.498890
C8	C14	1.394873
C9	C10	1.515678
C10	C15	1.498836
C10	H26	1.093078
C10	H27	1.093482
C11	H28	1.089581
C11	H29	1.088503
C11	H30	1.089559
C13	C18	1.387738
C13	H31	1.082841
C14	H32	1.083292
C14	C18	1.382327
C15	C19	1.390139
C15	C20	1.392462
C16	H34	1.091124
C16	H33	1.088495
C16	H35	1.092144
C17	H37	1.085574
C17	H36	1.090569
C17	H38	1.091796
C18	H39	1.082135
C19	H40	1.083584
C19	C21	1.389385
C20	H41	1.083829
C20	C22	1.386837
C21	C23	1.387543
C21	H42	1.082149
C22	C23	1.389660
C22	H43	1.082208
C23	H44	1.082085
C24	H45	1.085752
C24	H47	1.089345
C24	H46	1.089546

Solvation input


CPCM Dielectric	-0.04315712Eh
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	-1056.53941865	Eh
Nuclear Repulsion	2130.05021030	Eh
Electronic Energy	-3186.58962895	Eh
One Electron Energy	-5670.05102949	Eh
Two Electron Energy	2483.46140054	Eh
Potential Energy	-2108.43631122	Eh
Kinetic Energy	1051.89689257	Eh
Virial Ratio	2.00441348
Dispersion correction	-0.026933652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07076	-1.88194	-0.81118
y	-7.24300	4.67127	-2.57174
z	2.81169	-1.48189	1.32980
μ [Debye]			7.64241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53941865	Eh
Final Single Point Energy	-1056.5663523
CPCM Dielectric	-0.04315712	Eh
Nuclear Repulsion	2130.0502103	Eh
Dispersion correction	-0.026933652	Eh

Report data

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