oxadixyl_CONF20_water

Title:	oxadixyl_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379914
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_CONF20_water
O	2.458611	-2.835744	-0.085793
O	2.387647	-1.161885	-1.562523
O	2.511081	0.761071	0.810868
O	0.267399	2.579085	-0.950243
N	0.936401	-1.285201	0.237468
N	0.486910	0.005672	0.162129
C	0.953221	-2.011339	1.497059
C	-0.925774	0.178770	0.039411
C	1.680277	-3.266468	1.044658
C	-1.682490	0.452108	1.180072
C	-1.516691	0.034175	-1.222705
C	1.964786	-1.691947	-0.568320
C	1.372680	1.004401	0.459892
C	-3.062213	0.604158	1.032031
C	-2.891400	0.189098	-1.323966
C	-1.103813	0.601982	2.557979
C	-0.705053	-0.275121	-2.440877
C	-3.662041	0.474311	-0.204524
C	0.855113	2.421768	0.311268
C	-0.806858	3.491818	-0.963185
H	-0.052305	-2.229419	1.851334
H	1.499079	-1.466124	2.269867
H	2.349759	-3.671954	1.797680
H	0.988091	-4.041793	0.716305
H	-3.664679	0.820633	1.905840
H	-3.366085	0.089856	-2.292173
H	-1.588069	-0.089650	3.248159
H	-0.034086	0.419629	2.623041
H	-1.283824	1.607224	2.942133
H	0.184595	0.347557	-2.503256
H	-0.376391	-1.315651	-2.452286
H	-1.296454	-0.114873	-3.341175
H	-4.733166	0.594069	-0.302000
H	1.701755	3.101663	0.451998
H	0.148734	2.626742	1.126724
H	-0.491078	4.502303	-0.681687
H	-1.611615	3.180652	-0.288196
H	-1.200028	3.524554	-1.977942

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	1.336027
O1	C9	1.438488
O2	C12	1.203419
O3	C13	1.215874
O4	C19	1.400559
O4	C20	1.409708
N5	N6	1.368967
N5	C12	1.368325
N5	C7	1.454004
N6	C13	1.367739
N6	C8	1.428530
C7	H21	1.088188
C7	C9	1.519416
C7	H22	1.091995
C8	C11	1.401081
C8	C10	1.395865
C9	H24	1.089984
C9	H23	1.086125
C10	C14	1.395948
C10	C16	1.501984
C11	C15	1.387112
C11	C17	1.496116
C13	C19	1.516210
C14	C18	1.380479
C14	H25	1.083222
C15	C18	1.388663
C15	H26	1.082866
C16	H29	1.091096
C16	H27	1.090508
C16	H28	1.087107
C17	H31	1.091261
C17	H32	1.089023
C17	H30	1.087701
C18	H33	1.082198
C19	H34	1.094927
C19	H35	1.098159
C20	H37	1.095476
C20	H36	1.095462
C20	H38	1.088754

Solvation input


CPCM Dielectric	-0.04835078Eh
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	-954.82225391	Eh
Nuclear Repulsion	1729.37438138	Eh
Electronic Energy	-2684.19663529	Eh
One Electron Energy	-4737.76196056	Eh
Two Electron Energy	2053.56532527	Eh
Potential Energy	-1905.62554866	Eh
Kinetic Energy	950.80329475	Eh
Virial Ratio	2.00422691
Dispersion correction	-0.022937564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79744	9.16313	-3.63431
y	7.01409	-6.96395	0.05014
z	4.82026	-2.23686	2.58340
μ [Debye]			11.33444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82225391	Eh
Final Single Point Energy	-954.84519148
CPCM Dielectric	-0.04835078	Eh
Nuclear Repulsion	1729.37438138	Eh
Dispersion correction	-0.022937564	Eh

Report data

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