pefurazoate_CONF1593_water

Title:	pefurazoate_CONF1593_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210945
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_CONF1593_water
O	0.163945	-1.508724	0.670803
O	-2.727418	-0.357522	0.156772
O	0.220986	-0.439376	-1.285446
O	-0.590368	2.679151	-2.202484
N	-0.467628	1.910289	-0.058604
N	1.463970	2.465715	-1.271955
N	3.495444	2.329555	-2.110394
C	0.222373	0.876632	0.714920
C	-0.226432	0.799910	2.170427
C	-1.932587	1.928535	0.017273
C	0.178730	-0.430432	-0.078806
C	0.054419	2.341647	-1.235139
C	-0.065978	2.124895	2.899502
C	-2.593808	0.754972	-0.610720
C	0.187247	-2.785402	0.004335
C	0.096509	-3.868606	1.051718
C	-3.062989	0.504364	-1.855879
C	1.289576	-3.911335	2.006960
C	2.313178	2.976144	-0.314078
C	2.235811	2.098716	-2.331454
C	-3.508750	-0.851580	-1.856382
C	-3.275361	-1.324205	-0.610916
C	3.553448	2.887969	-0.857063
C	1.144374	-5.003654	3.016898
C	1.946592	-6.056304	3.122809
H	1.286564	1.122860	0.751218
H	-1.249163	0.433073	2.263607
H	0.404153	0.056430	2.658028
H	-2.286369	2.842356	-0.453060
H	-2.215198	2.004212	1.066588
H	-0.304270	2.002914	3.955693
H	0.959961	2.491782	2.836832
H	-0.720634	2.904785	2.509668
H	1.109355	-2.874742	-0.574228
H	-0.655676	-2.849917	-0.686955
H	0.028801	-4.817112	0.513832
H	-0.837098	-3.765356	1.611698
H	-3.076856	1.196092	-2.681787
H	1.374448	-2.953649	2.528874
H	2.212775	-4.046933	1.437214
H	1.966100	3.389770	0.617693
H	1.819860	1.653080	-3.220708
H	-3.945262	-1.397597	-2.676760
H	-3.457954	-2.274959	-0.136458
H	4.485496	3.202821	-0.416585
H	0.300365	-4.913324	3.695923
H	1.780500	-6.821971	3.869871
H	2.797927	-6.194402	2.465759

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	1.440357
O1	C11	1.313334
O2	C14	1.358138
O2	C22	1.350579
O3	C11	1.207413
O4	C12	1.210544
N5	C10	1.467036
N5	C8	1.463860
N5	C12	1.357511
N6	C12	1.415480
N6	C19	1.378122
N6	C20	1.361237
N7	C23	1.373328
N7	C20	1.299550
C8	C11	1.529811
C8	C9	1.525062
C8	H26	1.092908
C9	C13	1.520816
C9	H27	1.090518
C9	H28	1.090025
C10	C14	1.486216
C10	H30	1.089338
C10	H29	1.086942
C13	H32	1.091368
C13	H33	1.090309
C13	H31	1.089588
C14	C17	1.354015
C15	C16	1.509495
C15	H34	1.092245
C15	H35	1.092045
C16	C18	1.528961
C16	H37	1.093554
C16	H36	1.092506
C17	C21	1.427336
C17	H38	1.077406
C18	C24	1.494730
C18	H39	1.093965
C18	H40	1.093295
C19	C23	1.356789
C19	H41	1.076915
C20	H42	1.078137
C21	C22	1.352416
C21	H43	1.077821
C22	H44	1.078139
C23	H45	1.077899
C24	C25	1.327721
C24	H46	1.087008
C25	H48	1.084231
C25	H47	1.082559

Solvation input


CPCM Dielectric	-0.04421704Eh
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	-1165.01654130	Eh
Nuclear Repulsion	2332.31380095	Eh
Electronic Energy	-3497.33034225	Eh
One Electron Energy	-6221.44451479	Eh
Two Electron Energy	2724.11417254	Eh
Potential Energy	-2325.05304128	Eh
Kinetic Energy	1160.03649998	Eh
Virial Ratio	2.00429300
Dispersion correction	-0.027278097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62131	-2.88578	-1.26447
y	-18.15469	16.89667	-1.25802
z	20.86871	-17.78842	3.08029
μ [Debye]			9.04740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0165413	Eh
Final Single Point Energy	-1165.0438194
CPCM Dielectric	-0.04421704	Eh
Nuclear Repulsion	2332.31380095	Eh
Dispersion correction	-0.027278097	Eh

Report data

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