oxadixyl_CONF7_water

Title:	oxadixyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379908
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_water
O	2.441629	-2.142972	0.566158
O	1.875344	-1.570677	-1.516484
O	-0.313427	1.878086	-1.745654
O	2.722693	1.360770	-0.024273
N	0.831710	-0.677723	0.341197
N	0.018259	0.223882	-0.280545
C	1.061646	-0.675166	1.771333
C	-1.390460	0.046455	-0.084490
C	1.929010	-1.921564	1.892901
C	-2.060667	-0.975322	-0.760916
C	-2.049961	0.900678	0.805177
C	1.713911	-1.465835	-0.325484
C	0.477989	1.232523	-1.082211
C	-3.420616	-1.142207	-0.513696
C	-3.410436	0.701539	1.019851
C	-1.367544	-1.886053	-1.726792
C	-1.346842	2.021561	1.510646
C	-4.091772	-0.314003	0.369899
C	1.970309	1.517484	-1.192124
C	2.589854	2.453669	0.862095
H	0.131684	-0.779170	2.328114
H	1.574591	0.229491	2.098478
H	2.767211	-1.795202	2.571819
H	1.349364	-2.795052	2.188982
H	-3.957254	-1.928036	-1.030391
H	-3.937196	1.349832	1.708637
H	-0.703872	-1.347529	-2.401201
H	-0.771514	-2.641265	-1.212213
H	-2.099525	-2.417195	-2.333061
H	-1.067377	2.819855	0.820835
H	-1.997270	2.462016	2.264448
H	-0.439831	1.696068	2.019814
H	-5.149210	-0.456559	0.549555
H	2.048384	2.535710	-1.589998
H	2.379992	0.852295	-1.955916
H	1.557353	2.610371	1.191543
H	2.940971	3.384391	0.404612
H	3.200749	2.247801	1.739193

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	1.335333
O1	C9	1.439461
O2	C12	1.206455
O3	C13	1.217886
O4	C19	1.398040
O4	C20	1.413408
N5	C7	1.448505
N5	C12	1.357889
N5	N6	1.364242
N6	C8	1.433320
N6	C13	1.367983
C7	H21	1.088876
C7	C9	1.523354
C7	H22	1.090202
C8	C11	1.398623
C8	C10	1.396695
C9	H23	1.086038
C9	H24	1.089328
C10	C14	1.392275
C10	C16	1.497587
C11	C15	1.391630
C11	C17	1.499480
C13	C19	1.523254
C14	H25	1.082812
C14	C18	1.384598
C15	H26	1.082675
C15	C18	1.384912
C16	H28	1.091049
C16	H29	1.088793
C16	H27	1.088713
C17	H32	1.089893
C17	H31	1.088703
C17	H30	1.091427
C18	H33	1.082023
C19	H35	1.092563
C19	H34	1.095985
C20	H37	1.094905
C20	H38	1.088520
C20	H36	1.095057

Solvation input


CPCM Dielectric	-0.04548999Eh
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	-954.82171702	Eh
Nuclear Repulsion	1727.66173594	Eh
Electronic Energy	-2682.48345296	Eh
One Electron Energy	-4734.10104726	Eh
Two Electron Energy	2051.61759430	Eh
Potential Energy	-1905.60727034	Eh
Kinetic Energy	950.78555332	Eh
Virial Ratio	2.00424508
Dispersion correction	-0.022771883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20712	1.80186	-0.40527
y	5.76424	-5.51041	0.25383
z	8.90603	-5.20973	3.69630
μ [Debye]			9.47356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82171702	Eh
Final Single Point Energy	-954.8444889
CPCM Dielectric	-0.04548999	Eh
Nuclear Repulsion	1727.66173594	Eh
Dispersion correction	-0.022771883	Eh

Report data

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