oxadixyl_CONF15_water

Title:	oxadixyl_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379917
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_CONF15_water
O	2.415519	-2.575694	-1.103378
O	1.804842	-2.347352	1.028215
O	2.396573	0.583127	0.726749
O	0.042845	2.835645	1.069085
N	0.873032	-1.066921	-0.666415
N	0.330845	-0.107544	0.150599
C	1.291187	-0.749338	-2.024320
C	-1.091258	0.054341	0.118665
C	2.011870	-2.039357	-2.374740
C	-1.875490	-0.701485	1.001149
C	-1.662091	0.943033	-0.795468
C	1.705259	-2.014336	-0.123530
C	1.190772	0.699420	0.841689
C	-3.255744	-0.557209	0.943880
C	-3.052133	1.053972	-0.820561
C	-1.267360	-1.627996	2.008636
C	-0.874568	1.780720	-1.758030
C	-3.842450	0.311373	0.035442
C	0.558192	1.733133	1.766223
C	1.036966	3.674741	0.519471
H	1.953409	0.118520	-2.047775
H	0.441285	-0.573205	-2.679145
H	1.351473	-2.756939	-2.861437
H	2.895607	-1.885882	-2.987508
H	-3.876842	-1.129678	1.621152
H	-3.512513	1.737388	-1.523475
H	-2.047025	-2.093745	2.608421
H	-0.692319	-2.425121	1.542456
H	-0.596060	-1.106381	2.692356
H	-1.183380	2.823442	-1.692027
H	0.199108	1.750470	-1.600731
H	-1.062835	1.460169	-2.783656
H	-4.919353	0.411880	0.002189
H	1.332486	2.033221	2.481203
H	-0.263536	1.293709	2.333767
H	1.606224	3.196243	-0.283841
H	1.745921	4.014332	1.282009
H	0.534677	4.545237	0.101519

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	1.334052
O1	C9	1.437690
O2	C12	1.203052
O3	C13	1.216837
O4	C19	1.402539
O4	C20	1.412244
N5	N6	1.371817
N5	C7	1.455891
N5	C12	1.372924
N6	C13	1.366847
N6	C8	1.431644
C7	H21	1.091909
C7	C9	1.518660
C7	H22	1.087268
C8	C10	1.401810
C8	C11	1.396876
C9	H24	1.086292
C9	H23	1.089918
C10	C14	1.388955
C10	C16	1.497757
C11	C15	1.394688
C11	C17	1.499479
C13	C19	1.524298
C14	C18	1.387054
C14	H25	1.082673
C15	H26	1.083095
C15	C18	1.381592
C16	H28	1.087844
C16	H29	1.090962
C16	H27	1.088367
C17	H31	1.085559
C17	H30	1.089491
C17	H32	1.090920
C18	H33	1.082094
C19	H34	1.095801
C19	H35	1.091071
C20	H36	1.094680
C20	H38	1.088458
C20	H37	1.095173

Solvation input


CPCM Dielectric	-0.04496435Eh
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	-954.82175751	Eh
Nuclear Repulsion	1717.79315007	Eh
Electronic Energy	-2672.61490758	Eh
One Electron Energy	-4714.59959409	Eh
Two Electron Energy	2041.98468650	Eh
Potential Energy	-1905.62104394	Eh
Kinetic Energy	950.79928643	Eh
Virial Ratio	2.00423062
Dispersion correction	-0.022255089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.07778	4.16059	-1.91719
y	10.57283	-9.06972	1.50310
z	-4.05730	1.58503	-2.47226
μ [Debye]			8.82228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82175751	Eh
Final Single Point Energy	-954.8440126
CPCM Dielectric	-0.04496435	Eh
Nuclear Repulsion	1717.79315007	Eh
Dispersion correction	-0.022255089	Eh

Report data

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