benalaxyl_CONF90_water

Title:	benalaxyl_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380844
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_CONF90_water
O	2.352470	0.651067	1.026890
O	0.507596	1.598180	-0.986929
O	3.607017	1.203764	-0.733723
N	0.587725	-0.614630	-0.636912
C	2.012662	-0.576075	-0.971050
C	-0.095035	-1.867144	-0.564214
C	-0.483401	-2.478847	-1.762700
C	-0.345910	-2.461235	0.674592
C	-0.076576	0.564294	-0.687382
C	-1.550692	0.577312	-0.347292
C	2.720322	-1.887157	-0.650609
C	2.724429	0.547596	-0.233534
C	-1.130749	-3.707263	-1.701980
C	-0.995633	-3.693931	0.693787
C	-1.911227	1.832779	0.396579
C	-0.201481	-1.839803	-3.089546
C	0.007334	-1.798673	1.971100
C	-1.383725	-4.313498	-0.480827
C	-1.364173	2.075045	1.656048
C	-2.790135	2.764230	-0.141665
C	-1.692608	3.221915	2.361353
C	-3.123799	3.914876	0.563811
C	-2.576257	4.146781	1.816569
C	2.918809	1.706939	1.801790
H	2.142113	-0.362239	-2.035748
H	-1.842076	-0.299531	0.230607
H	-2.108729	0.518296	-1.286452
H	3.779288	-1.789185	-0.887454
H	2.630761	-2.158207	0.400870
H	2.331012	-2.707082	-1.251705
H	-1.438611	-4.192255	-2.619837
H	-1.197408	-4.169118	1.645952
H	-0.705342	-2.378144	-3.890529
H	-0.535023	-0.802218	-3.134635
H	0.865190	-1.844862	-3.323635
H	0.271938	-2.539980	2.723997
H	0.832753	-1.099075	1.881180
H	-0.848126	-1.242723	2.363411
H	-1.886020	-5.271365	-0.446595
H	-0.670094	1.364169	2.091492
H	-3.220570	2.591190	-1.120478
H	-1.258951	3.395654	3.337511
H	-3.810988	4.629843	0.130603
H	-2.833867	5.042134	2.366809
H	2.430514	1.660527	2.770596
H	2.724367	2.678389	1.348043
H	3.992043	1.574646	1.934513

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	1.318229
O1	C24	1.426911
O2	C9	1.224706
O3	C12	1.208183
N4	C5	1.464097
N4	C9	1.354144
N4	C6	1.428369
C5	C12	1.520914
C5	H25	1.093648
C5	C11	1.523943
C6	C7	1.400492
C6	C8	1.396611
C7	C16	1.499459
C7	C13	1.389875
C8	C17	1.498233
C8	C14	1.393574
C9	C10	1.512894
C10	C15	1.503172
C10	H26	1.089828
C10	H27	1.094034
C11	H30	1.088649
C11	H28	1.089543
C11	H29	1.089540
C13	C18	1.386626
C13	H31	1.082801
C14	C18	1.383545
C14	H32	1.083113
C15	C19	1.394354
C15	C20	1.389168
C16	H35	1.092067
C16	H34	1.090810
C16	H33	1.088697
C17	H36	1.089222
C17	H37	1.085744
C17	H38	1.093069
C18	H39	1.082119
C19	C21	1.385870
C19	H40	1.084759
C20	C22	1.390329
C20	H41	1.083186
C21	H42	1.082187
C21	C23	1.390325
C22	H43	1.082163
C22	C23	1.386717
C23	H44	1.082028
C24	H46	1.089683
C24	H47	1.089471
C24	H45	1.085896

Solvation input


CPCM Dielectric	-0.04285707Eh
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	-1056.53838865	Eh
Nuclear Repulsion	2149.21935219	Eh
Electronic Energy	-3205.75774084	Eh
One Electron Energy	-5708.22728240	Eh
Two Electron Energy	2502.46954156	Eh
Potential Energy	-2108.43486392	Eh
Kinetic Energy	1051.89647527	Eh
Virial Ratio	2.00441290
Dispersion correction	-0.028144407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18069	-1.11852	-1.29921
y	-6.88771	4.45133	-2.43638
z	3.08787	-2.00912	1.07874
μ [Debye]			7.53488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53838865	Eh
Final Single Point Energy	-1056.56653306
CPCM Dielectric	-0.04285707	Eh
Nuclear Repulsion	2149.21935219	Eh
Dispersion correction	-0.028144407	Eh

Report data

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