oxadixyl_CONF8_water

Title:	oxadixyl_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379907
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_CONF8_water
O	2.439075	-1.165811	1.799121
O	1.701130	0.924161	2.067612
O	-0.377200	2.305442	-1.217565
O	2.790086	0.737726	-1.055046
N	0.815396	-0.506329	0.486226
N	-0.003099	0.374869	-0.158255
C	1.158084	-1.799546	-0.067784
C	-1.406522	0.082751	-0.123722
C	2.068139	-2.326015	1.036670
C	-1.978091	-0.596668	-1.202379
C	-2.160319	0.477865	0.985378
C	1.642947	-0.137760	1.499349
C	0.435861	1.508107	-0.784725
C	-3.333860	-0.911155	-1.134532
C	-3.510500	0.145614	1.011666
C	-1.197246	-1.010068	-2.415544
C	-1.559247	1.236656	2.128816
C	-4.092965	-0.550761	-0.035457
C	1.922262	1.822087	-0.887954
C	2.848817	0.284135	-2.392054
H	1.665970	-1.709164	-1.027756
H	0.277815	-2.427998	-0.191150
H	1.550167	-3.021440	1.695590
H	2.970941	-2.795508	0.656040
H	-3.795671	-1.439032	-1.959575
H	-4.112153	0.443902	1.861019
H	-0.754606	-1.999856	-2.286726
H	-1.852734	-1.069256	-3.283297
H	-0.392103	-0.323277	-2.669021
H	-2.344974	1.663342	2.750146
H	-0.956902	0.591987	2.769551
H	-0.920284	2.052729	1.795319
H	-5.145167	-0.800558	0.000617
H	2.205906	2.348932	0.026279
H	2.017530	2.542918	-1.707504
H	3.544038	-0.552605	-2.429798
H	3.211690	1.068177	-3.064243
H	1.878514	-0.057431	-2.768191

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	C9	1.437010
O1	C12	1.334381
O2	C12	1.205813
O3	C13	1.218262
O4	C19	1.398884
O4	C20	1.413076
N5	C7	1.448024
N5	C12	1.359081
N5	N6	1.364478
N6	C8	1.433918
N6	C13	1.367252
C7	H22	1.088598
C7	H21	1.089800
C7	C9	1.524857
C8	C11	1.398009
C8	C10	1.397069
C9	H24	1.086441
C9	H23	1.089076
C10	C14	1.393418
C10	C16	1.500796
C11	C15	1.390709
C11	C17	1.498166
C13	C19	1.522704
C14	H25	1.082876
C14	C18	1.383506
C15	H26	1.082757
C15	C18	1.385882
C16	H27	1.091881
C16	H28	1.089111
C16	H29	1.088204
C17	H32	1.088792
C17	H31	1.090394
C17	H30	1.088797
C18	H33	1.082048
C19	H34	1.092631
C19	H35	1.095598
C20	H38	1.095278
C20	H37	1.094640
C20	H36	1.088527

Solvation input


CPCM Dielectric	-0.04627744Eh
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	-954.82059985	Eh
Nuclear Repulsion	1726.72454190	Eh
Electronic Energy	-2681.54514175	Eh
One Electron Energy	-4732.31429197	Eh
Two Electron Energy	2050.76915022	Eh
Potential Energy	-1905.61226047	Eh
Kinetic Energy	950.79166062	Eh
Virial Ratio	2.00423746
Dispersion correction	-0.022666755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10914	1.05374	-0.05541
y	-6.08752	2.76352	-3.32399
z	-8.68599	7.03789	-1.64810
μ [Debye]			9.43149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82059985	Eh
Final Single Point Energy	-954.8432666
CPCM Dielectric	-0.04627744	Eh
Nuclear Repulsion	1726.7245419	Eh
Dispersion correction	-0.022666755	Eh

Report data

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