pefurazoate_CONF889_water

Title:	pefurazoate_CONF889_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210858
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_CONF889_water
O	0.621173	-1.772800	0.289417
O	-2.591905	0.114326	-1.465443
O	0.221617	-0.719895	-1.633912
O	-0.442482	3.885052	-0.432045
N	-0.227517	1.637639	-0.156827
N	1.494413	2.930277	-1.105023
N	3.208950	2.538905	-2.432849
C	0.662544	0.590766	0.340281
C	0.605359	0.450503	1.864177
C	-1.635971	1.539952	0.249288
C	0.446503	-0.699821	-0.447838
C	0.204847	2.862946	-0.530016
C	0.898915	1.761994	2.575563
C	-2.252927	0.257246	-0.161069
C	0.451401	-3.061295	-0.324781
C	0.571385	-4.106814	0.757777
C	-2.556246	-0.876711	0.516930
C	-0.496132	-3.988693	1.846617
C	2.348757	4.002902	-0.964286
C	2.066815	2.086035	-2.014047
C	-3.104881	-1.784498	-0.437869
C	-3.093883	-1.129152	-1.620780
C	3.401271	3.729093	-1.772979
C	-0.403471	-5.111397	2.828993
C	-0.121123	-4.972014	4.118909
H	1.691193	0.876524	0.106276
H	-0.352205	0.044477	2.194337
H	1.359039	-0.280911	2.154416
H	-2.178123	2.370245	-0.198357
H	-1.735670	1.650844	1.330582
H	1.864920	2.171984	2.275285
H	0.141488	2.526370	2.395355
H	0.936724	1.601340	3.652657
H	1.216553	-3.204778	-1.090210
H	-0.528211	-3.107232	-0.806029
H	1.568497	-4.069750	1.204089
H	0.489684	-5.079454	0.265541
H	-2.403135	-1.050291	1.570003
H	-1.483834	-4.002883	1.372782
H	-0.406721	-3.032561	2.366961
H	2.145501	4.824273	-0.299090
H	1.581750	1.185706	-2.355106
H	-3.457059	-2.787836	-0.263222
H	-3.411236	-1.402102	-2.614187
H	4.288673	4.322769	-1.920092
H	-0.568052	-6.109105	2.430092
H	-0.055808	-5.826115	4.780683
H	0.052442	-3.998396	4.563395

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	1.437456
O1	C11	1.313521
O2	C14	1.355258
O2	C22	1.349944
O3	C11	1.207372
O4	C12	1.213810
N5	C10	1.469086
N5	C8	1.461256
N5	C12	1.351882
N6	C12	1.413558
N6	C19	1.378490
N6	C20	1.366277
N7	C23	1.374396
N7	C20	1.298060
C8	C9	1.531406
C8	C11	1.527554
C8	H26	1.092948
C9	C13	1.520610
C9	H27	1.091234
C9	H28	1.089605
C10	C14	1.481338
C10	H30	1.091528
C10	H29	1.087980
C13	H31	1.091524
C13	H32	1.091073
C13	H33	1.089665
C14	C17	1.355560
C15	C16	1.509781
C15	H35	1.092405
C15	H34	1.091754
C16	C18	1.529417
C16	H37	1.093161
C16	H36	1.093069
C17	C21	1.427137
C17	H38	1.078210
C18	C24	1.494695
C18	H39	1.095571
C18	H40	1.092218
C19	C23	1.355264
C19	H41	1.076313
C20	H42	1.078055
C21	C22	1.352360
C21	H43	1.077598
C22	H44	1.077994
C23	H45	1.077764
C24	C25	1.327792
C24	H46	1.087028
C25	H48	1.084262
C25	H47	1.082451

Solvation input


CPCM Dielectric	-0.04421480Eh
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	-1165.01777163	Eh
Nuclear Repulsion	2334.32561041	Eh
Electronic Energy	-3499.34338204	Eh
One Electron Energy	-6224.82839054	Eh
Two Electron Energy	2725.48500850	Eh
Potential Energy	-2325.04009224	Eh
Kinetic Energy	1160.02232062	Eh
Virial Ratio	2.00430634
Dispersion correction	-0.028490121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43305	-1.02948	-0.59644
y	-20.90787	18.48459	-2.42328
z	21.51502	-18.96162	2.55340
μ [Debye]			9.07527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01777163	Eh
Final Single Point Energy	-1165.04626175
CPCM Dielectric	-0.0442148	Eh
Nuclear Repulsion	2334.32561041	Eh
Dispersion correction	-0.028490121	Eh

Report data

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