pefurazoate_CONF293_gas

Title:	pefurazoate_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211230
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_CONF293_gas
O	0.121657	-0.995159	0.296910
O	-3.586768	0.276557	0.171029
O	-1.354739	-0.964004	1.980028
O	0.177682	1.237629	-2.260476
N	-0.509396	1.666730	-0.127073
N	1.771429	1.557583	-0.685736
N	3.942014	1.169716	-0.726161
C	-0.344454	1.108663	1.218407
C	-1.160869	1.840385	2.275318
C	-1.881067	1.815529	-0.612346
C	-0.619082	-0.399262	1.222088
C	0.426805	1.452097	-1.101402
C	-0.820496	3.320371	2.363006
C	-2.641248	0.542277	-0.757508
C	-0.042495	-2.405223	0.105644
C	0.967983	-2.842229	-0.934401
C	-2.582319	-0.473979	-1.654021
C	2.418559	-2.767162	-0.470936
C	2.340803	2.418437	0.229427
C	2.797497	0.845480	-1.237939
C	-3.554191	-1.429547	-1.237890
C	-4.125662	-0.916591	-0.123268
C	3.672994	2.157510	0.182880
C	2.842107	-3.775798	0.553597
C	2.177151	-4.854331	0.947928
H	0.707176	1.213031	1.495859
H	-2.230112	1.694503	2.117208
H	-0.949149	1.363146	3.232888
H	-1.837323	2.328745	-1.570548
H	-2.413144	2.479554	0.069314
H	-1.416472	3.805381	3.135132
H	0.228456	3.472704	2.623799
H	-1.006335	3.848380	1.426971
H	-1.062919	-2.598458	-0.233081
H	0.103907	-2.925030	1.054202
H	0.837877	-2.228315	-1.829630
H	0.723386	-3.862924	-1.239472
H	-1.921225	-0.526775	-2.502717
H	2.637881	-1.766327	-0.087837
H	3.077585	-2.877698	-1.338968
H	1.766440	3.147736	0.773645
H	2.625356	0.101267	-1.999193
H	-3.796868	-2.367462	-1.708939
H	-4.897350	-1.274669	0.537166
H	4.458402	2.635336	0.746320
H	3.817069	-3.589042	0.993520
H	2.592819	-5.525625	1.686544
H	1.200921	-5.120515	0.562535

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	1.432414
O1	C11	1.326553
O2	C14	1.351590
O2	C22	1.341872
O3	C11	1.197747
O4	C12	1.204787
N5	C8	1.465934
N5	C10	1.462570
N5	C12	1.368158
N6	C12	1.411354
N6	C19	1.379413
N6	C20	1.365589
N7	C23	1.369111
N7	C20	1.294977
C8	C11	1.532733
C8	C9	1.522830
C8	H26	1.092611
C9	C13	1.521151
C9	H27	1.090670
C9	H28	1.090652
C10	C14	1.490006
C10	H30	1.090273
C10	H29	1.087867
C13	H32	1.091567
C13	H33	1.090638
C13	H31	1.089312
C14	C17	1.356460
C15	C16	1.514508
C15	H34	1.092401
C15	H35	1.091510
C16	C18	1.524666
C16	H36	1.093276
C16	H37	1.093030
C17	C21	1.425065
C17	H38	1.077088
C18	C24	1.498802
C18	H40	1.095451
C18	H39	1.093864
C19	C23	1.358301
C19	H41	1.076078
C20	H42	1.078422
C21	C22	1.353545
C21	H43	1.077248
C22	H44	1.076984
C23	H45	1.078262
C24	C25	1.326988
C24	H46	1.085800
C25	H48	1.082777
C25	H47	1.081189

Total SCF energy

	Value	Units
Total Energy	-1164.99645284	Eh
Nuclear Repulsion	2402.32837863	Eh
Electronic Energy	-3567.32483147	Eh
One Electron Energy	-6360.96573359	Eh
Two Electron Energy	2793.64090212	Eh
Potential Energy	-2325.07540603	Eh
Kinetic Energy	1160.07895319	Eh
Virial Ratio	2.00423894
Dispersion correction	-0.030262831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98322	-3.85349	-0.87027
y	-7.61027	7.78315	0.17288
z	7.37981	-6.84116	0.53865
μ [Debye]			2.63832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99645284	Eh
Final Single Point Energy	-1165.02671567
Nuclear Repulsion	2402.32837863	Eh
Dispersion correction	-0.030262831	Eh

Report data

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