oxadixyl_CONF3_water

Title:	oxadixyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379912
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_CONF3_water
O	2.586204	-2.576052	0.128197
O	2.486138	-0.868087	-1.306316
O	2.159450	0.915233	1.155762
O	-0.000226	2.713297	-0.798658
N	0.862127	-1.223459	0.305578
N	0.305195	0.027201	0.226087
C	0.818759	-1.992750	1.539045
C	-1.104393	0.078879	-0.007539
C	1.746677	-3.133105	1.153112
C	-1.968849	0.192858	1.087460
C	-1.585781	-0.019716	-1.317141
C	2.019228	-1.480525	-0.380526
C	1.053554	1.080559	0.677712
C	-3.339925	0.222180	0.842857
C	-2.961903	0.002514	-1.514006
C	-1.510901	0.282423	2.515616
C	-0.690404	-0.150181	-2.510606
C	-3.834516	0.125034	-0.444896
C	0.439303	2.464675	0.507207
C	1.063864	2.854631	-1.717464
H	-0.186423	-2.345284	1.760183
H	1.195445	-1.417968	2.386942
H	2.372571	-3.472542	1.973406
H	1.202563	-3.980126	0.735789
H	-4.021983	0.317881	1.678795
H	-3.351541	-0.067352	-2.522234
H	-0.434969	0.358670	2.647116
H	-1.954948	1.149876	3.004253
H	-1.837036	-0.596258	3.073964
H	0.356271	0.022788	-2.285230
H	-0.771556	-1.149822	-2.941694
H	-0.987157	0.555557	-3.286539
H	-4.902534	0.148525	-0.617546
H	1.196464	3.188616	0.829160
H	-0.417761	2.576606	1.175805
H	0.631146	3.079125	-2.690665
H	1.664999	1.944551	-1.814210
H	1.733487	3.674791	-1.436362

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	1.334331
O1	C9	1.437207
O2	C12	1.204231
O3	C13	1.216088
O4	C19	1.400101
O4	C20	1.412964
N5	N6	1.371365
N5	C12	1.369564
N5	C7	1.454349
N6	C13	1.368784
N6	C8	1.429752
C7	C9	1.519995
C7	H22	1.091419
C7	H21	1.087921
C8	C11	1.398754
C8	C10	1.399749
C9	H24	1.089800
C9	H23	1.086206
C10	C14	1.393033
C10	C16	1.502454
C11	C15	1.390310
C11	C17	1.497691
C13	C19	1.523861
C14	H25	1.083122
C14	C18	1.382883
C15	H26	1.083154
C15	C18	1.385446
C16	H27	1.086617
C16	H28	1.090146
C16	H29	1.090961
C17	H31	1.091652
C17	H32	1.090046
C17	H30	1.084547
C18	H33	1.082138
C19	H34	1.095918
C19	H35	1.092754
C20	H37	1.094974
C20	H36	1.088468
C20	H38	1.095480

Solvation input


CPCM Dielectric	-0.04411217Eh
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	-954.82249138	Eh
Nuclear Repulsion	1727.90034318	Eh
Electronic Energy	-2682.72283456	Eh
One Electron Energy	-4734.96501192	Eh
Two Electron Energy	2052.24217736	Eh
Potential Energy	-1905.62172274	Eh
Kinetic Energy	950.79923136	Eh
Virial Ratio	2.00423145
Dispersion correction	-0.022632615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18376	5.43716	-2.74660
y	3.94751	-4.74621	-0.79870
z	1.48709	0.26229	1.74938
μ [Debye]			8.52245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82249138	Eh
Final Single Point Energy	-954.84512399
CPCM Dielectric	-0.04411217	Eh
Nuclear Repulsion	1727.90034318	Eh
Dispersion correction	-0.022632615	Eh

Report data

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