Oxadixyl_0d

Title:	Oxadixyl_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285202
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H19N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
Oxadixyl_0d
C	-3.887595	2.211755	0.412724
O	-3.410976	1.438995	-0.689994
C	-2.634190	0.335109	-0.335456
C	-1.182206	0.723395	-0.496582
O	-0.945878	1.815857	-1.137824
N	-0.170720	0.040485	-0.040194
N	-0.443051	-1.182795	0.560929
C	0.389957	-1.654144	1.659433
C	-0.072125	-3.110060	1.703477
O	-0.544495	-3.388311	0.374577
C	-0.795419	-2.261217	-0.278297
O	-1.274540	-2.161990	-1.364955
C	1.195827	0.532700	-0.092098
C	1.546375	1.522381	0.828731
C	0.556909	2.121678	1.789879
C	2.860273	1.969030	0.809010
C	3.771192	1.448708	-0.094576
C	3.385873	0.474543	-0.998194
C	2.083565	-0.011350	-1.019190
C	1.686923	-1.075248	-2.001786
H	-4.455578	3.036024	-0.008111
H	-3.059501	2.606428	1.009957
H	-4.540001	1.606261	1.043301
H	-2.837205	-0.489827	-1.021109
H	-2.808410	-0.015094	0.685356
H	0.177980	-1.124517	2.585171
H	1.451217	-1.562153	1.421097
H	-0.901030	-3.258039	2.394297
H	0.726937	-3.808394	1.930916
H	-0.063775	2.868765	1.290274
H	1.074309	2.624396	2.603489
H	-0.106656	1.377762	2.233069
H	3.168979	2.734245	1.509460
H	4.791221	1.809911	-0.096934
H	4.102494	0.082014	-1.708025
H	2.404401	-1.117936	-2.817713
H	0.699530	-0.904627	-2.427117
H	1.675098	-2.063868	-1.536314
H	-1.822888	2.185252	-1.375162

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.428394
C1	H22	1.094620
C1	H23	1.090818
C1	H21	1.085876
O2	C3	1.395585
C3	C4	1.511617
C3	H25	1.093184
C3	H24	1.091721
C4	N6	1.302981
C4	O5	1.288610
O5	H39	0.980780
N6	C13	1.453417
N6	N7	1.389938
N7	C8	1.456977
N7	C11	1.411190
C8	C9	1.528120
C8	H27	1.091576
C8	H26	1.087396
C9	O10	1.437544
C9	H28	1.089134
C9	H29	1.085311
O10	C11	1.326480
C11	O12	1.191733
C13	C14	1.396524
C13	C19	1.394119
C14	C15	1.503996
C14	C16	1.387880
C15	H30	1.092242
C15	H32	1.090939
C15	H31	1.087377
C16	C17	1.384549
C16	H33	1.082351
C17	C18	1.383472
C17	H34	1.082096
C18	C19	1.390158
C18	H35	1.082351
C19	C20	1.501565
C20	H38	1.092782
C20	H37	1.088560
C20	H36	1.087352

Total SCF energy

	Value	Units
Total Energy	-955.17230631	Eh
Nuclear Repulsion	1710.62333518	Eh
Electronic Energy	-2665.79564149	Eh
One Electron Energy	-4678.22479757	Eh
Two Electron Energy	2012.42915608	Eh
Potential Energy	-1905.59974122	Eh
Kinetic Energy	950.42743491	Eh
Virial Ratio	2.00499236
Dispersion correction	-0.021900339	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34841	-0.07581	-0.42422
y	6.60834	-5.57977	1.02857
z	7.67104	-5.87338	1.79767
μ [Debye]			5.37368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-955.17230631	Eh
Final Single Point Energy	-955.19677106
Nuclear Repulsion	1710.62333518	Eh
Zero point vibrational energy	0.32771343	Eh
Dispersion correction	-0.021900339	Eh


Total enthalpy	-954.84864553	Eh
Final Gibbs free energy	-954.91449786	Eh

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