pefurazoate_CONF1624_water

Title:	pefurazoate_CONF1624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435403
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1624_water
O	0.175050	-0.665773	0.788979
O	-1.993831	-0.665423	-1.483712
O	-0.868100	-0.347946	2.737775
O	0.436198	1.125644	-2.102167
N	-0.480421	1.753937	-0.113998
N	1.848417	1.705647	-0.431331
N	3.982956	1.294950	-0.077440
C	-0.366697	1.557059	1.331647
C	-1.357359	2.387809	2.138683
C	-1.824310	1.638937	-0.687360
C	-0.415665	0.075357	1.702813
C	0.548098	1.488877	-0.953150
C	-1.243563	3.877674	1.862141
C	-2.408151	0.275593	-0.602598
C	0.208215	-2.090276	0.968413
C	0.818845	-2.693600	-0.276411
C	-3.307370	-0.267484	0.254863
C	0.719426	-4.209886	-0.236896
C	2.334785	2.776029	0.287404
C	2.890817	0.853034	-0.626000
C	-3.450954	-1.637142	-0.120963
C	-2.627502	-1.818462	-1.178357
C	3.648819	2.500822	0.486937
C	1.264934	-4.918027	-1.435841
C	1.790906	-4.356835	-2.518621
H	0.626415	1.882075	1.650724
H	-2.383347	2.046978	1.986344
H	-1.138518	2.206070	3.190534
H	-1.791674	1.992934	-1.716121
H	-2.482506	2.323722	-0.156261
H	-0.230588	4.239542	2.045724
H	-1.509142	4.140787	0.837937
H	-1.911214	4.432196	2.520698
H	-0.808707	-2.457316	1.123698
H	0.797857	-2.334109	1.854951
H	1.865101	-2.386858	-0.359768
H	0.300124	-2.310921	-1.158355
H	-3.812205	0.245373	1.058026
H	-0.329774	-4.503513	-0.116194
H	1.225473	-4.596988	0.653967
H	1.736430	3.633368	0.545789
H	2.783061	-0.076466	-1.161873
H	-4.082199	-2.381148	0.336399
H	-2.408278	-2.671320	-1.800520
H	4.374568	3.111144	0.999403
H	1.205493	-6.001345	-1.390814
H	2.152283	-4.963618	-3.338803
H	1.884948	-3.284622	-2.640610

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	1.436142
O1	C11	1.316552
O2	C14	1.354081
O2	C22	1.350659
O3	C11	1.206246
O4	C12	1.210248
N5	C8	1.463415
N5	C10	1.465608
N5	C12	1.353619
N6	C20	1.360677
N6	C12	1.417785
N6	C19	1.377988
N7	C23	1.372697
N7	C20	1.299606
C8	C9	1.524094
C8	C11	1.528268
C8	H26	1.092574
C9	C13	1.519580
C9	H28	1.089638
C9	H27	1.091799
C10	H29	1.088452
C10	H30	1.088218
C10	C14	1.485517
C13	H31	1.091224
C13	H33	1.089472
C13	H32	1.090300
C14	C17	1.356011
C15	C16	1.512103
C15	H35	1.092283
C15	H34	1.092228
C16	H37	1.092401
C16	H36	1.093476
C16	C18	1.520056
C17	H38	1.078402
C17	C21	1.427524
C18	H40	1.095248
C18	C24	1.495497
C18	H39	1.096178
C19	C23	1.357291
C19	H41	1.076950
C20	H42	1.078305
C21	C22	1.352417
C21	H43	1.077588
C22	H44	1.078199
C23	H45	1.077880
C24	C25	1.328155
C24	H46	1.085881
C25	H48	1.083220
C25	H47	1.082348

Solvation input


CPCM Dielectric	-0.04467216Eh
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	-1165.01627949	Eh
Nuclear Repulsion	2397.61308850	Eh
Electronic Energy	-3562.62936798	Eh
One Electron Energy	-6351.64073230	Eh
Two Electron Energy	2789.01136431	Eh
Potential Energy	-2325.05467078	Eh
Kinetic Energy	1160.03839129	Eh
Virial Ratio	2.00429114
Dispersion correction	-0.029882350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79860	1.79242	-2.00618
y	-6.91753	7.38422	0.46669
z	4.64734	-3.49263	1.15471
μ [Debye]			6.00205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01627949	Eh
Final Single Point Energy	-1165.04616184
CPCM Dielectric	-0.04467216	Eh
Nuclear Repulsion	2397.6130885	Eh
Dispersion correction	-0.029882350	Eh

Report data

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