oxadixyl_CONF4_water

Title:	oxadixyl_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379909
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_CONF4_water
O	2.500058	-1.861722	0.727794
O	1.923213	-1.369653	-1.374824
O	-0.436332	1.942553	-1.626342
O	2.522330	1.313625	0.160815
N	0.702321	-0.641635	0.443392
N	-0.099791	0.241391	-0.219055
C	0.912765	-0.562810	1.874919
C	-1.508010	0.023158	-0.089623
C	1.950449	-1.667024	2.041605
C	-2.127398	-0.942157	-0.888235
C	-2.214521	0.771640	0.854290
C	1.719004	-1.289004	-0.189171
C	0.352019	1.300732	-0.954056
C	-3.489265	-1.160517	-0.711636
C	-3.578541	0.525087	0.995507
C	-1.362494	-1.737771	-1.900978
C	-1.567212	1.800800	1.734942
C	-4.210323	-0.434075	0.223878
C	1.818255	1.675274	-0.991049
C	3.919466	1.411822	-0.001496
H	0.000882	-0.785295	2.426290
H	1.282904	0.418523	2.170356
H	2.755326	-1.396505	2.719535
H	1.501462	-2.603532	2.370229
H	-3.990398	-1.902872	-1.320176
H	-4.146420	1.095129	1.720422
H	-0.699439	-1.116353	-2.501048
H	-0.747932	-2.504889	-1.426984
H	-2.046492	-2.246727	-2.578401
H	-0.651501	2.221240	1.326115
H	-2.250204	2.629712	1.916319
H	-1.320235	1.375728	2.709732
H	-5.270536	-0.612922	0.346026
H	1.849520	2.759420	-1.151587
H	2.240979	1.214691	-1.894454
H	4.381933	1.106647	0.935396
H	4.234491	2.436162	-0.226991
H	4.282617	0.756981	-0.800532

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	1.333745
O1	C9	1.437385
O2	C12	1.205810
O3	C13	1.218770
O4	C20	1.409956
O4	C19	1.397606
N5	C7	1.449058
N5	C12	1.361201
N5	N6	1.364535
N6	C8	1.430894
N6	C13	1.366222
C7	H21	1.088595
C7	C9	1.524421
C7	H22	1.089633
C8	C11	1.396551
C8	C10	1.397589
C9	H23	1.086553
C9	H24	1.089326
C10	C14	1.390521
C10	C16	1.497908
C11	C15	1.393299
C11	C17	1.501242
C13	C19	1.513770
C14	H25	1.082842
C14	C18	1.386661
C15	H26	1.083022
C15	C18	1.383673
C16	H28	1.091250
C16	H29	1.088940
C16	H27	1.088984
C17	H30	1.087399
C17	H32	1.091741
C17	H31	1.089252
C18	H33	1.082108
C19	H34	1.096413
C19	H35	1.098623
C20	H38	1.095059
C20	H37	1.095153
C20	H36	1.088473

Solvation input


CPCM Dielectric	-0.04269528Eh
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	-954.82106226	Eh
Nuclear Repulsion	1724.89744711	Eh
Electronic Energy	-2679.71850937	Eh
One Electron Energy	-4728.98007274	Eh
Two Electron Energy	2049.26156337	Eh
Potential Energy	-1905.62348338	Eh
Kinetic Energy	950.80242112	Eh
Virial Ratio	2.00422658
Dispersion correction	-0.022177290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34238	-0.97389	0.36849
y	3.01853	-3.20724	-0.18871
z	6.28461	-3.07164	3.21298
μ [Debye]			8.23425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82106226	Eh
Final Single Point Energy	-954.84323955
CPCM Dielectric	-0.04269528	Eh
Nuclear Repulsion	1724.89744711	Eh
Dispersion correction	-0.022177290	Eh

Report data

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