oxadixyl_CONF1_water

Title:	oxadixyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379918
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_CONF1_water
O	2.491393	-1.912553	0.629240
O	1.948588	-1.291768	-1.448179
O	-0.424110	1.979374	-1.596015
O	2.501519	1.320418	0.236391
N	0.705643	-0.666764	0.393607
N	-0.098447	0.244618	-0.225980
C	0.899404	-0.672791	1.829418
C	-1.504137	0.020486	-0.091046
C	1.915121	-1.802971	1.942158
C	-2.103745	-1.033718	-0.783776
C	-2.227418	0.851671	0.769970
C	1.726692	-1.281540	-0.262589
C	0.356451	1.329011	-0.923250
C	-3.463284	-1.255083	-0.585491
C	-3.585727	0.597272	0.936443
C	-1.329000	-1.915077	-1.714087
C	-1.596311	2.009513	1.483342
C	-4.199237	-0.448950	0.267844
C	1.817227	1.722781	-0.913594
C	3.900809	1.434965	0.107082
H	-0.023578	-0.905958	2.357754
H	1.287129	0.282266	2.184059
H	2.708629	-1.594156	2.654160
H	1.444817	-2.752969	2.193481
H	-3.949211	-2.065793	-1.113918
H	-4.163859	1.226080	1.601966
H	-0.730599	-2.648139	-1.170268
H	-2.006386	-2.470861	-2.360543
H	-0.651106	-1.348073	-2.350312
H	-0.595217	1.791515	1.854055
H	-1.511496	2.877020	0.826005
H	-2.202087	2.310574	2.336337
H	-5.255536	-0.635496	0.410424
H	1.836118	2.813349	-1.026223
H	2.265426	1.309139	-1.827142
H	4.212204	2.468971	-0.074954
H	4.286153	0.811656	-0.706613
H	4.345888	1.100097	1.042309

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	1.333531
O1	C9	1.438003
O2	C12	1.206220
O3	C13	1.218548
O4	C20	1.409913
O4	C19	1.397361
N5	C7	1.448838
N5	C12	1.360545
N5	N6	1.364209
N6	C8	1.429828
N6	C13	1.367123
C7	H21	1.088761
C7	C9	1.523712
C7	H22	1.090062
C8	C11	1.398339
C8	C10	1.396693
C9	H23	1.086373
C9	H24	1.089424
C10	C14	1.391641
C10	C16	1.497499
C11	C15	1.391918
C11	C17	1.499264
C13	C19	1.512949
C14	H25	1.082872
C14	C18	1.385517
C15	H26	1.082847
C15	C18	1.384919
C16	H27	1.091422
C16	H28	1.088877
C16	H29	1.088952
C17	H30	1.089560
C17	H32	1.088670
C17	H31	1.091721
C18	H33	1.082079
C19	H34	1.096531
C19	H35	1.098432
C20	H37	1.095036
C20	H36	1.095113
C20	H38	1.088523

Solvation input


CPCM Dielectric	-0.04199698Eh
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	-954.82194829	Eh
Nuclear Repulsion	1725.99002332	Eh
Electronic Energy	-2680.81197161	Eh
One Electron Energy	-4731.13969961	Eh
Two Electron Energy	2050.32772800	Eh
Potential Energy	-1905.62524675	Eh
Kinetic Energy	950.80329846	Eh
Virial Ratio	2.00422658
Dispersion correction	-0.022165479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23985	-0.89290	0.34695
y	2.84413	-3.16437	-0.32023
z	6.42877	-3.22428	3.20449
μ [Debye]			8.23311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82194829	Eh
Final Single Point Energy	-954.84411377
CPCM Dielectric	-0.04199698	Eh
Nuclear Repulsion	1725.99002332	Eh
Dispersion correction	-0.022165479	Eh

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