oxadixyl_CONF19_water

Title:	oxadixyl_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379916
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
oxadixyl_CONF19_water
O	2.239996	-2.628910	-1.184171
O	2.196624	-1.720976	0.850796
O	2.150398	0.996463	-0.548642
O	1.449697	3.234804	0.803054
N	0.639086	-1.174801	-0.777292
N	0.181356	-0.037550	-0.165980
C	0.603715	-1.326328	-2.224681
C	-1.210848	0.029548	0.154877
C	1.417097	-2.602008	-2.364354
C	-1.658854	-0.457233	1.387210
C	-2.093713	0.581184	-0.784548
C	1.732611	-1.816585	-0.256036
C	1.030088	1.031350	-0.083802
C	-3.025327	-0.417333	1.651096
C	-3.449386	0.608342	-0.474700
C	-0.741519	-0.990550	2.445323
C	-1.653012	1.142197	-2.105997
C	-3.914521	0.103182	0.727845
C	0.477393	2.246083	0.648177
C	2.330068	3.002485	1.885065
H	1.066306	-0.476454	-2.729570
H	-0.411098	-1.456954	-2.592400
H	0.786851	-3.490714	-2.368077
H	2.060913	-2.608535	-3.238928
H	-3.390140	-0.793234	2.599072
H	-4.146094	1.033011	-1.186546
H	-0.887078	-0.440622	3.376133
H	-0.964545	-2.037357	2.657210
H	0.309102	-0.924812	2.181904
H	-2.242056	2.024402	-2.354367
H	-0.606266	1.436076	-2.140975
H	-1.813028	0.421624	-2.909857
H	-4.973060	0.128271	0.950656
H	0.047543	1.937354	1.610914
H	-0.343224	2.676285	0.066770
H	3.001965	3.856816	1.948428
H	2.934713	2.101180	1.755095
H	1.787539	2.920090	2.832590

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	1.333696
O1	C9	1.438999
O2	C12	1.203963
O3	C13	1.213420
O4	C19	1.395325
O4	C20	1.414133
N5	N6	1.369876
N5	C12	1.370909
N5	C7	1.455729
N6	C13	1.367350
N6	C8	1.430274
C7	H21	1.091416
C7	C9	1.519361
C7	H22	1.087256
C8	C10	1.398681
C8	C11	1.402238
C9	H24	1.086012
C9	H23	1.089506
C10	C14	1.392292
C10	C16	1.498510
C11	C15	1.390896
C11	C17	1.501726
C13	C19	1.522117
C14	H25	1.083074
C14	C18	1.383472
C15	H26	1.082807
C15	C18	1.384793
C16	H27	1.090878
C16	H28	1.091074
C16	H29	1.085134
C17	H31	1.087780
C17	H30	1.089471
C17	H32	1.091339
C18	H33	1.082025
C19	H35	1.093856
C19	H34	1.098611
C20	H37	1.093087
C20	H36	1.088734
C20	H38	1.094957

Solvation input


CPCM Dielectric	-0.04793525Eh
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	-954.82481719	Eh
Nuclear Repulsion	1695.33591951	Eh
Electronic Energy	-2650.16073670	Eh
One Electron Energy	-4669.55122674	Eh
Two Electron Energy	2019.39049005	Eh
Potential Energy	-1905.61424926	Eh
Kinetic Energy	950.78943207	Eh
Virial Ratio	2.00424425
Dispersion correction	-0.020826507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80119	4.31823	-3.48296
y	5.84095	-6.06273	-0.22177
z	0.83414	-2.19597	-1.36183
μ [Debye]			9.52235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82481719	Eh
Final Single Point Energy	-954.84564369
CPCM Dielectric	-0.04793525	Eh
Nuclear Repulsion	1695.33591951	Eh
Dispersion correction	-0.020826507	Eh

Report data

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