benalaxyl_CONF73_water

Title:	benalaxyl_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380846
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_CONF73_water
O	3.454749	1.319812	-0.810119
O	0.349776	1.599016	-0.760638
O	2.518478	0.721359	1.125710
N	0.560315	-0.615596	-0.483789
C	1.962252	-0.496978	-0.886587
C	-0.055519	-1.900325	-0.391656
C	-0.472914	-2.523271	-1.574647
C	-0.218281	-2.509405	0.854176
C	-0.166234	0.527588	-0.470285
C	-1.631216	0.434414	-0.095979
C	2.742116	-1.788197	-0.667280
C	2.636255	0.593628	-0.068062
C	-1.061353	-3.779446	-1.489854
C	-0.811423	-3.769983	0.897459
C	-2.126336	1.727411	0.484445
C	-0.278497	-1.870970	-2.910679
C	0.174961	-1.836227	2.134190
C	-1.228451	-4.400693	-0.261249
C	-3.044441	2.521297	-0.190803
C	-1.659320	2.150290	1.727935
C	-3.488279	3.717657	0.361531
C	-2.094990	3.344383	2.279709
C	-3.012213	4.134242	1.595490
C	4.212836	2.335921	-0.150563
H	2.025177	-0.226383	-1.944318
H	-1.812174	-0.385099	0.600260
H	-2.191497	0.181894	-1.001948
H	2.360803	-2.596747	-1.288712
H	3.783512	-1.630606	-0.948198
H	2.716167	-2.109014	0.373540
H	-1.391640	-4.274719	-2.394397
H	-0.946384	-4.258345	1.854771
H	-0.603094	-0.830199	-2.923256
H	0.770128	-1.884401	-3.215590
H	-0.840604	-2.397353	-3.680261
H	0.579187	-2.559753	2.841801
H	0.912395	-1.050626	1.992620
H	-0.697089	-1.382727	2.612780
H	-1.686602	-5.379680	-0.209052
H	-3.420110	2.205087	-1.156445
H	-0.947217	1.538949	2.271561
H	-4.204800	4.324525	-0.176393
H	-1.719237	3.660462	3.244032
H	-3.352947	5.067406	2.024499
H	3.561588	3.077975	0.310186
H	4.808142	2.813236	-0.923332
H	4.875082	1.914787	0.605203

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	1.322091
O1	C24	1.429051
O2	C9	1.224144
O3	C12	1.206349
N4	C9	1.354594
N4	C5	1.463470
N4	C6	1.427679
C5	H25	1.093607
C5	C12	1.521080
C5	C11	1.524313
C6	C7	1.400624
C6	C8	1.396269
C7	C16	1.499425
C7	C13	1.389758
C8	C17	1.498747
C8	C14	1.393825
C9	C10	1.514912
C10	C15	1.501292
C10	H26	1.090457
C10	H27	1.094742
C11	H28	1.088729
C11	H29	1.090071
C11	H30	1.089451
C13	C18	1.386845
C13	H31	1.082859
C14	C18	1.383587
C14	H32	1.083124
C15	C19	1.388932
C15	C20	1.393986
C16	H34	1.092138
C16	H33	1.090287
C16	H35	1.088715
C17	H36	1.089771
C17	H37	1.086747
C17	H38	1.093244
C18	H39	1.082147
C19	H40	1.083319
C19	C21	1.390447
C20	H41	1.084600
C20	C22	1.385684
C21	C23	1.386664
C21	H42	1.082152
C22	C23	1.390443
C22	H43	1.082135
C23	H44	1.082101
C24	H45	1.089522
C24	H47	1.089544
C24	H46	1.085998

Solvation input


CPCM Dielectric	-0.03997708Eh
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	-1056.53985240	Eh
Nuclear Repulsion	2123.02647849	Eh
Electronic Energy	-3179.56633089	Eh
One Electron Energy	-5656.73323925	Eh
Two Electron Energy	2477.16690836	Eh
Potential Energy	-2108.42094793	Eh
Kinetic Energy	1051.88109553	Eh
Virial Ratio	2.00442898
Dispersion correction	-0.026749472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77842	-2.77144	0.00697
y	-5.92717	3.97469	-1.95247
z	-1.01044	0.24209	-0.76835
μ [Debye]			5.33327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5398524	Eh
Final Single Point Energy	-1056.56660187
CPCM Dielectric	-0.03997708	Eh
Nuclear Repulsion	2123.02647849	Eh
Dispersion correction	-0.026749472	Eh

Report data

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