pefurazoate_CONF172_water

Title:	pefurazoate_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210938
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_CONF172_water
O	0.620160	-0.646234	0.743953
O	-3.233924	-0.052038	0.382737
O	-0.848722	-0.560874	2.426476
O	0.466443	1.038971	-2.170378
N	-0.387154	1.715748	-0.167184
N	1.917318	1.805111	-0.614781
N	4.094795	1.574149	-0.375740
C	-0.207560	1.478936	1.269941
C	-1.192684	2.246459	2.139249
C	-1.745943	1.545844	-0.687583
C	-0.212887	-0.023354	1.555334
C	0.615443	1.470382	-1.048142
C	-1.115017	3.749703	1.928292
C	-2.283547	0.161073	-0.563523
C	0.660596	-2.080906	0.753671
C	1.443549	-2.513627	-0.466222
C	-2.004646	-1.007682	-1.193061
C	1.473697	-4.035305	-0.632518
C	2.341127	2.879531	0.138114
C	3.022253	1.059315	-0.896044
C	-2.828403	-2.002406	-0.588711
C	-3.550156	-1.363484	0.360689
C	3.681558	2.716946	0.265292
C	0.111474	-4.629908	-0.821328
C	-0.378669	-5.032063	-1.987934
H	0.789175	1.818989	1.558637
H	-2.214665	1.892419	1.998798
H	-0.940270	2.021213	3.175981
H	-1.750306	1.861871	-1.727823
H	-2.401014	2.241174	-0.164258
H	-0.111191	4.128395	2.127833
H	-1.387699	4.048349	0.915631
H	-1.795140	4.260370	2.609098
H	-0.360574	-2.464877	0.730653
H	1.137224	-2.427553	1.673710
H	2.469716	-2.144950	-0.390644
H	1.002954	-2.066349	-1.361273
H	-1.291381	-1.149065	-1.988009
H	1.955502	-4.485080	0.240510
H	2.101151	-4.270606	-1.494221
H	1.682297	3.667046	0.461977
H	2.972976	0.151480	-1.475511
H	-2.870109	-3.051684	-0.831766
H	-4.301540	-1.691948	1.060334
H	4.374273	3.365641	0.776196
H	-0.513637	-4.716466	0.062780
H	-1.377794	-5.440252	-2.071797
H	0.201920	-4.976689	-2.902194

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	1.435275
O1	C11	1.319199
O2	C14	1.357955
O2	C22	1.349214
O3	C11	1.205032
O4	C12	1.211499
N5	C8	1.467536
N5	C10	1.464920
N5	C12	1.357016
N6	C12	1.412347
N6	C19	1.378711
N6	C20	1.362425
N7	C23	1.373926
N7	C20	1.298506
C8	C11	1.529167
C8	C9	1.521597
C8	H26	1.091999
C9	C13	1.519960
C9	H27	1.090649
C9	H28	1.090533
C10	C14	1.490637
C10	H30	1.089252
C10	H29	1.087194
C13	H31	1.091279
C13	H32	1.090425
C13	H33	1.089424
C14	C17	1.356500
C15	C16	1.512746
C15	H35	1.092616
C15	H34	1.091216
C16	C18	1.531035
C16	H37	1.093297
C16	H36	1.093002
C17	C21	1.425935
C17	H38	1.077348
C18	C24	1.498283
C18	H39	1.093897
C18	H40	1.091603
C19	C23	1.356231
C19	H41	1.076626
C20	H42	1.078135
C21	C22	1.352963
C21	H43	1.077868
C22	H44	1.077947
C23	H45	1.077814
C24	C25	1.327757
C24	H46	1.086233
C25	H48	1.084445
C25	H47	1.082544

Solvation input


CPCM Dielectric	-0.03984820Eh
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	-1165.01380730	Eh
Nuclear Repulsion	2406.09172108	Eh
Electronic Energy	-3571.10552838	Eh
One Electron Energy	-6368.64532606	Eh
Two Electron Energy	2797.53979769	Eh
Potential Energy	-2325.05231341	Eh
Kinetic Energy	1160.03850611	Eh
Virial Ratio	2.00428891
Dispersion correction	-0.031042266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61342	1.46286	-1.15056
y	-8.42675	8.82598	0.39923
z	2.61253	-1.84456	0.76797
μ [Debye]			3.65961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0138073	Eh
Final Single Point Energy	-1165.04484956
CPCM Dielectric	-0.0398482	Eh
Nuclear Repulsion	2406.09172108	Eh
Dispersion correction	-0.031042266	Eh

Report data

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