pefurazoate_CONF63_water

Title:	pefurazoate_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210879
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_CONF63_water
O	0.656875	-0.536106	0.668878
O	-3.275212	0.018073	0.271662
O	-0.914135	-0.406394	2.253052
O	0.415873	0.967090	-2.366965
N	-0.420517	1.752445	-0.396667
N	1.878194	1.832942	-0.875164
N	4.060833	1.632763	-0.655072
C	-0.222718	1.596796	1.051003
C	-1.201911	2.419207	1.879137
C	-1.784968	1.546325	-0.888181
C	-0.228932	0.107754	1.406255
C	0.574283	1.463465	-1.273137
C	-0.717519	2.626943	3.307063
C	-2.311895	0.169320	-0.672426
C	0.704745	-1.969449	0.728708
C	1.530224	-2.444648	-0.446432
C	-2.012698	-1.040045	-1.210160
C	1.505108	-3.969487	-0.567295
C	2.301962	2.946911	-0.181226
C	2.986316	1.084389	-1.135631
C	-2.837541	-1.995096	-0.545698
C	-3.579272	-1.294313	0.342283
C	3.645388	2.801985	-0.064873
C	0.149715	-4.486918	-0.932328
C	-0.589283	-5.293667	-0.180227
H	0.779438	1.949824	1.300592
H	-1.307480	3.395319	1.401728
H	-2.193088	1.964832	1.889221
H	-1.804611	1.800628	-1.945206
H	-2.433713	2.269196	-0.395462
H	0.247789	3.135255	3.328360
H	-1.425980	3.246752	3.855762
H	-0.614302	1.689972	3.852126
H	-0.309971	-2.369157	0.684721
H	1.153485	-2.280307	1.675196
H	2.563016	-2.106564	-0.334505
H	1.146573	-1.999771	-1.369719
H	-1.287245	-1.230779	-1.983937
H	1.846978	-4.427512	0.364807
H	2.221368	-4.259119	-1.340697
H	1.640658	3.743185	0.115105
H	2.938034	0.148110	-1.668027
H	-2.865880	-3.060373	-0.706481
H	-4.337166	-1.577943	1.054389
H	4.339095	3.481105	0.403492
H	-0.245658	-4.147712	-1.886963
H	-1.567773	-5.628790	-0.499790
H	-0.242522	-5.652560	0.782324

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	1.435390
O1	C11	1.320202
O2	C14	1.357261
O2	C22	1.348998
O3	C11	1.204540
O4	C12	1.211586
N5	C8	1.469387
N5	C10	1.464854
N5	C12	1.356958
N6	C12	1.412473
N6	C19	1.379151
N6	C20	1.362391
N7	C23	1.374049
N7	C20	1.298552
C8	C11	1.530846
C8	C9	1.523478
C8	H26	1.091439
C9	C13	1.522091
C9	H27	1.091723
C9	H28	1.090408
C10	C14	1.490082
C10	H30	1.089121
C10	H29	1.087363
C13	H31	1.091171
C13	H32	1.089564
C13	H33	1.088881
C14	C17	1.356923
C15	C16	1.512674
C15	H35	1.092630
C15	H34	1.091490
C16	C18	1.529828
C16	H37	1.094332
C16	H36	1.092469
C17	C21	1.426183
C17	H38	1.077679
C18	C24	1.496019
C18	H39	1.093378
C18	H40	1.093191
C19	C23	1.356221
C19	H41	1.076656
C20	H42	1.078144
C21	C22	1.352691
C21	H43	1.077715
C22	H44	1.077935
C23	H45	1.077868
C24	C25	1.327636
C24	H46	1.087524
C25	H48	1.084229
C25	H47	1.082530

Solvation input


CPCM Dielectric	-0.03939369Eh
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	-1165.01471107	Eh
Nuclear Repulsion	2407.31003574	Eh
Electronic Energy	-3572.32474681	Eh
One Electron Energy	-6371.27234934	Eh
Two Electron Energy	2798.94760253	Eh
Potential Energy	-2325.05242831	Eh
Kinetic Energy	1160.03771724	Eh
Virial Ratio	2.00429037
Dispersion correction	-0.030901971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70173	0.62419	-1.07754
y	-10.70723	11.15304	0.44581
z	7.90485	-7.23171	0.67314
μ [Debye]			3.42243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01471107	Eh
Final Single Point Energy	-1165.04561304
CPCM Dielectric	-0.03939369	Eh
Nuclear Repulsion	2407.31003574	Eh
Dispersion correction	-0.030901971	Eh

Report data

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