benalaxyl_CONF42_gas

Title:	benalaxyl_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380893
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_CONF42_gas
O	2.436905	0.899203	1.030032
O	1.336912	1.713929	-1.520973
O	4.173578	0.544960	-0.329387
N	0.742096	-0.309914	-0.747693
C	2.157597	-0.675531	-0.735461
C	-0.265905	-1.307623	-0.600061
C	-0.679718	-2.007941	-1.743595
C	-0.809117	-1.587639	0.654255
C	0.451500	0.938118	-1.222617
C	-1.011826	1.331893	-1.329992
C	2.403069	-2.041818	-0.103567
C	3.032127	0.348308	-0.022978
C	-1.669759	-2.971172	-1.618034
C	-1.798098	-2.567335	0.739688
C	-1.652603	1.586205	0.010457
C	-0.065356	-1.727861	-3.084451
C	-0.381555	-0.887172	1.908208
C	-2.230329	-3.249138	-0.379850
C	-2.838772	0.953340	0.361870
C	-1.076914	2.480777	0.908669
C	-3.443499	1.209519	1.583874
C	-1.676557	2.734741	2.132059
C	-2.862976	2.100654	2.473978
C	3.175848	1.888776	1.729870
H	2.539609	-0.697238	-1.761184
H	-1.586210	0.576617	-1.868915
H	-1.035812	2.243565	-1.928935
H	2.071569	-2.079784	0.933554
H	1.893010	-2.834173	-0.649433
H	3.470672	-2.256001	-0.129952
H	-2.000197	-3.513380	-2.495321
H	-2.232072	-2.789097	1.707294
H	-0.496752	-2.371725	-3.849113
H	-0.216443	-0.696479	-3.408099
H	1.011568	-1.902324	-3.084874
H	0.391754	-0.147314	1.735717
H	-1.229706	-0.377557	2.367469
H	-0.004544	-1.608878	2.635688
H	-3.000624	-4.004260	-0.292116
H	-3.287923	0.243043	-0.321802
H	-0.153043	2.982439	0.646388
H	-4.367809	0.708768	1.841190
H	-1.218067	3.433112	2.820071
H	-3.332469	2.301665	3.427989
H	2.529699	2.231407	2.533850
H	3.424237	2.727501	1.079413
H	4.097288	1.485229	2.150373

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	1.419530
O1	C12	1.329137
O2	C9	1.214435
O3	C12	1.198111
N4	C9	1.366595
N4	C5	1.462008
N4	C6	1.425933
C5	H25	1.094766
C5	C11	1.525217
C5	C12	1.523378
C6	C7	1.403338
C6	C8	1.395277
C7	C13	1.386997
C7	C16	1.501260
C8	C17	1.498620
C8	C14	1.394699
C9	C10	1.519181
C10	H26	1.091236
C10	H27	1.091079
C10	C15	1.507340
C11	H29	1.089016
C11	H28	1.089474
C11	H30	1.089195
C13	C18	1.387301
C13	H31	1.082964
C14	H32	1.083408
C14	C18	1.380233
C15	C20	1.392286
C15	C19	1.389606
C16	H35	1.090964
C16	H34	1.091478
C16	H33	1.088748
C17	H38	1.091890
C17	H36	1.084043
C17	H37	1.090866
C18	H39	1.082248
C19	C21	1.387305
C19	H40	1.083359
C20	C22	1.385912
C20	H41	1.083510
C21	C23	1.386872
C21	H42	1.082272
C22	C23	1.388008
C22	H43	1.082264
C23	H44	1.082112
C24	H46	1.090069
C24	H47	1.090286
C24	H45	1.086871

Total SCF energy

	Value	Units
Total Energy	-1056.52401664	Eh
Nuclear Repulsion	2215.07793259	Eh
Electronic Energy	-3271.60194923	Eh
One Electron Energy	-5838.93240126	Eh
Two Electron Energy	2567.33045203	Eh
Potential Energy	-2108.44793151	Eh
Kinetic Energy	1051.92391487	Eh
Virial Ratio	2.00437304
Dispersion correction	-0.031494200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42531	1.04214	-1.38317
y	-5.79734	4.81284	-0.98449
z	3.78757	-3.06581	0.72177
μ [Debye]			4.68914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.52401664	Eh
Final Single Point Energy	-1056.55551084
Nuclear Repulsion	2215.07793259	Eh
Dispersion correction	-0.031494200	Eh

Report data

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