pefurazoate_CONF426_gas

Title:	pefurazoate_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211194
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_CONF426_gas
O	1.538312	-1.944407	0.959264
O	-3.091630	-0.330544	0.144634
O	1.617015	-1.321709	-1.186057
O	-0.492645	2.712758	-1.831867
N	0.006415	0.826555	-0.684344
N	1.560652	2.584311	-0.868429
N	3.755348	2.805434	-0.841916
C	0.684319	0.198427	0.433728
C	-0.191645	0.068047	1.684944
C	-1.167906	0.164211	-1.252528
C	1.321681	-1.108792	-0.042471
C	0.275952	2.065048	-1.165857
C	-0.738248	1.408262	2.153439
C	-2.488085	0.558900	-0.680057
C	2.071089	-3.240675	0.665999
C	1.656789	-4.175701	1.781935
C	-3.274471	1.654946	-0.816340
C	0.139366	-4.264300	1.974995
C	1.817648	3.901408	-0.566655
C	2.778328	1.979649	-1.043311
C	-4.429065	1.425384	-0.012388
C	-4.260090	0.204589	0.543224
C	3.171615	4.004019	-0.532305
C	-0.588487	-4.620023	0.717856
C	-1.521081	-3.873589	0.140222
H	1.521723	0.839480	0.722545
H	-1.006656	-0.638083	1.521182
H	0.424881	-0.362162	2.474524
H	-1.036024	-0.912940	-1.141440
H	-1.169717	0.357401	-2.324581
H	0.066181	2.125143	2.331537
H	-1.428146	1.852509	1.436707
H	-1.279054	1.287705	3.091516
H	3.159016	-3.171474	0.591396
H	1.691822	-3.588311	-0.296088
H	2.127419	-3.877310	2.721721
H	2.059548	-5.163481	1.539499
H	-3.050312	2.522114	-1.412760
H	-0.244288	-3.322261	2.371636
H	-0.061910	-5.022418	2.737783
H	1.029072	4.614777	-0.404153
H	2.868194	0.950401	-1.356456
H	-5.271853	2.081789	0.125671
H	-4.863871	-0.392104	1.206477
H	3.762329	4.876907	-0.306098
H	-0.307560	-5.561578	0.252037
H	-2.012563	-4.185084	-0.771428
H	-1.843718	-2.929626	0.563739

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	1.431840
O1	C11	1.322367
O2	C14	1.354803
O2	C22	1.345563
O3	C11	1.200144
O4	C12	1.205752
N5	C10	1.463066
N5	C8	1.450580
N5	C12	1.355865
N6	C12	1.417234
N6	C19	1.375449
N6	C20	1.370742
N7	C23	1.368652
N7	C20	1.295009
C8	C9	1.532923
C8	C11	1.530300
C8	H26	1.093439
C9	C13	1.521328
C9	H27	1.090725
C9	H28	1.090239
C10	C14	1.492104
C10	H29	1.090866
C10	H30	1.089322
C13	H31	1.092128
C13	H32	1.089504
C13	H33	1.089492
C14	C17	1.355837
C15	C16	1.513681
C15	H34	1.092675
C15	H35	1.091011
C16	C18	1.532219
C16	H37	1.093938
C16	H36	1.092578
C17	C21	1.425526
C17	H38	1.076078
C18	C24	1.495563
C18	H40	1.094121
C18	H39	1.091766
C19	C23	1.358284
C19	H41	1.075711
C20	H42	1.079577
C21	C22	1.351887
C21	H43	1.077135
C22	H44	1.077264
C23	H45	1.077982
C24	C25	1.326860
C24	H46	1.087397
C25	H48	1.083756
C25	H47	1.081522

Total SCF energy

	Value	Units
Total Energy	-1164.99922297	Eh
Nuclear Repulsion	2334.83527462	Eh
Electronic Energy	-3499.83449759	Eh
One Electron Energy	-6225.92200446	Eh
Two Electron Energy	2726.08750687	Eh
Potential Energy	-2325.06865617	Eh
Kinetic Energy	1160.06943320	Eh
Virial Ratio	2.00424956
Dispersion correction	-0.028895988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90685	3.96952	-0.93734
y	-17.21839	15.83615	-1.38224
z	14.69621	-13.08116	1.61505
μ [Debye]			5.90527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99922297	Eh
Final Single Point Energy	-1165.02811896
Nuclear Repulsion	2334.83527462	Eh
Dispersion correction	-0.028895988	Eh

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