oxadixyl_CONF7_gas

Title:	oxadixyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379932
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_CONF7_gas
O	2.380517	-2.245594	0.534111
O	1.845897	-1.619936	-1.549324
O	-0.266739	1.981056	-1.636164
O	2.693342	1.443978	0.097250
N	0.836216	-0.703663	0.315118
N	0.026924	0.216064	-0.282252
C	1.067111	-0.720773	1.737296
C	-1.379424	0.040318	-0.082996
C	1.881905	-2.008719	1.844840
C	-2.052589	-0.986038	-0.749046
C	-2.041563	0.893275	0.805455
C	1.691803	-1.530088	-0.367475
C	0.501849	1.270130	-1.036874
C	-3.407749	-1.159636	-0.487206
C	-3.396664	0.686788	1.035747
C	-1.369009	-1.891020	-1.727824
C	-1.345246	2.034549	1.485439
C	-4.077056	-0.335505	0.398826
C	2.010867	1.487567	-1.123297
C	2.559990	2.620421	0.849830
H	0.130864	-0.777620	2.294605
H	1.623505	0.159651	2.065902
H	2.722388	-1.925724	2.531204
H	1.261489	-2.854347	2.150050
H	-3.944473	-1.948528	-0.999466
H	-3.921858	1.340279	1.721154
H	-0.670874	-1.358599	-2.369490
H	-0.806380	-2.679489	-1.225705
H	-2.104416	-2.380393	-2.364682
H	-1.142202	2.841962	0.780394
H	-1.964634	2.442541	2.282646
H	-0.393949	1.741525	1.929970
H	-5.132240	-0.484263	0.586934
H	2.139262	2.453375	-1.626428
H	2.440539	0.723416	-1.773532
H	1.523896	2.824450	1.145307
H	2.929366	3.497746	0.305545
H	3.157156	2.503781	1.753640

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	1.341318
O1	C9	1.422229
O2	C12	1.195234
O3	C13	1.206355
O4	C19	1.399074
O4	C20	1.402918
N5	C7	1.440901
N5	C12	1.371474
N5	N6	1.362975
N6	C8	1.431225
N6	C13	1.380602
C7	H21	1.091047
C7	C9	1.527828
C7	H22	1.092109
C8	C11	1.398324
C8	C10	1.396489
C9	H23	1.088299
C9	H24	1.092317
C10	C14	1.391099
C10	C16	1.498092
C11	C15	1.389953
C11	C17	1.499914
C13	C19	1.527050
C14	H25	1.082974
C14	C18	1.382829
C15	H26	1.082895
C15	C18	1.383360
C16	H28	1.091035
C16	H29	1.088989
C16	H27	1.087474
C17	H32	1.090155
C17	H31	1.088870
C17	H30	1.090977
C18	H33	1.082094
C19	H35	1.091490
C19	H34	1.096545
C20	H37	1.096533
C20	H38	1.089534
C20	H36	1.096552

Total SCF energy

	Value	Units
Total Energy	-954.80211621	Eh
Nuclear Repulsion	1724.80834061	Eh
Electronic Energy	-2679.61045683	Eh
One Electron Energy	-4727.58552922	Eh
Two Electron Energy	2047.97507240	Eh
Potential Energy	-1905.63581618	Eh
Kinetic Energy	950.83369997	Eh
Virial Ratio	2.00417362
Dispersion correction	-0.022641707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15943	1.93758	-0.22185
y	5.90824	-5.74654	0.16170
z	8.58976	-6.38633	2.20344
μ [Debye]			5.64399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80211621	Eh
Final Single Point Energy	-954.82475792
Nuclear Repulsion	1724.80834061	Eh
Dispersion correction	-0.022641707	Eh

Report data

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