pefurazoate_CONF115_water

Title:	pefurazoate_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210954
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF115_water
O	0.380018	-0.704517	0.418170
O	-3.457053	0.161771	0.268159
O	-1.019610	-0.698608	2.160917
O	0.247181	1.244137	-2.321556
N	-0.515899	1.783452	-0.240886
N	1.776497	1.800319	-0.750747
N	3.946326	1.449092	-0.606459
C	-0.314054	1.402754	1.161284
C	-1.227030	2.140093	2.130081
C	-1.896086	1.737029	-0.728278
C	-0.394378	-0.117396	1.310037
C	0.448045	1.568635	-1.171434
C	-1.067819	3.649700	2.053172
C	-2.514387	0.382088	-0.683789
C	0.431466	-2.137377	0.372211
C	1.281129	-2.516214	-0.820227
C	-2.317137	-0.755853	-1.395471
C	1.360730	-4.032755	-0.999076
C	2.273862	2.781473	0.080494
C	2.835838	1.036103	-1.137951
C	-3.187681	-1.738992	-0.838782
C	-3.851661	-1.123875	0.166758
C	3.607733	2.546247	0.148310
C	2.052386	-4.713731	0.138917
C	1.500994	-5.623868	0.932782
H	0.708723	1.656247	1.448454
H	-2.271955	1.859041	1.995233
H	-0.956753	1.806867	3.132786
H	-1.908416	2.126957	-1.743211
H	-2.490352	2.432402	-0.135878
H	-0.037336	3.952989	2.246411
H	-1.357805	4.055616	1.083609
H	-1.692992	4.131836	2.804208
H	-0.581200	-2.536587	0.272636
H	0.856382	-2.515257	1.304488
H	2.289034	-2.108365	-0.700681
H	0.858716	-2.070139	-1.724242
H	-1.627856	-0.883342	-2.214138
H	1.909274	-4.232740	-1.923610
H	0.358067	-4.447976	-1.133225
H	1.663445	3.563974	0.497612
H	2.725449	0.188644	-1.795009
H	-3.302334	-2.764494	-1.149719
H	-4.607507	-1.454456	0.860615
H	4.345755	3.113233	0.691747
H	3.083525	-4.416022	0.313318
H	2.056184	-6.080865	1.741943
H	0.475542	-5.950306	0.801099

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	C15	1.434520
O1	C11	1.319025
O2	C14	1.357705
O2	C22	1.348660
O3	C11	1.205288
O4	C12	1.211786
N5	C8	1.466886
N5	C10	1.464453
N5	C12	1.356928
N6	C12	1.412600
N6	C19	1.378766
N6	C20	1.362408
N7	C23	1.374071
N7	C20	1.298548
C8	C11	1.529521
C8	C9	1.521763
C8	H26	1.092153
C9	C13	1.519926
C9	H28	1.090645
C9	H27	1.090432
C10	C14	1.490014
C10	H30	1.089786
C10	H29	1.087329
C13	H31	1.091431
C13	H32	1.090372
C13	H33	1.089657
C14	C17	1.356580
C15	C16	1.512400
C15	H34	1.093058
C15	H35	1.092011
C16	C18	1.529124
C16	H36	1.093849
C16	H37	1.093004
C17	C21	1.426293
C17	H38	1.077765
C18	C24	1.495709
C18	H40	1.093498
C18	H39	1.093461
C19	C23	1.356150
C19	H41	1.076524
C20	H42	1.078006
C21	C22	1.352904
C21	H43	1.077721
C22	H44	1.077972
C23	H45	1.077717
C24	C25	1.327631
C24	H46	1.087333
C25	H48	1.084184
C25	H47	1.082508

Solvation input


CPCM Dielectric	-0.04043278Eh
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	-1165.01544168	Eh
Nuclear Repulsion	2384.32320491	Eh
Electronic Energy	-3549.33864659	Eh
One Electron Energy	-6325.09992380	Eh
Two Electron Energy	2775.76127721	Eh
Potential Energy	-2325.04943230	Eh
Kinetic Energy	1160.03399062	Eh
Virial Ratio	2.00429423
Dispersion correction	-0.029761673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43055	-1.59991	-1.16935
y	-9.49203	9.92410	0.43207
z	6.17363	-5.55653	0.61710
μ [Debye]			3.53564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01544168	Eh
Final Single Point Energy	-1165.04520335
CPCM Dielectric	-0.04043278	Eh
Nuclear Repulsion	2384.32320491	Eh
Dispersion correction	-0.029761673	Eh

Report data

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