pefurazoate_CONF350_gas

Title:	pefurazoate_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211217
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_CONF350_gas
O	0.130711	-0.926185	0.280832
O	-3.625932	0.384158	0.052208
O	-1.433472	-0.788641	1.876090
O	0.162503	1.187773	-2.419894
N	-0.515064	1.717537	-0.306369
N	1.761238	1.582660	-0.866030
N	3.929610	1.181941	-0.873927
C	-0.340718	1.227750	1.064521
C	-1.128234	2.038691	2.086929
C	-1.889987	1.856861	-0.784196
C	-0.645370	-0.272872	1.135776
C	0.415361	1.455361	-1.273266
C	-0.606857	1.846044	3.505057
C	-2.659225	0.583334	-0.870696
C	-0.040777	-2.342447	0.159145
C	1.032971	-2.851797	-0.779703
C	-2.593298	-0.486255	-1.702837
C	2.454504	-2.717015	-0.245181
C	2.328174	2.476915	0.017945
C	2.787026	0.842540	-1.380057
C	-3.583250	-1.405407	-1.248976
C	-4.171179	-0.819652	-0.179769
C	3.659435	2.208358	-0.009293
C	2.821320	-3.605433	0.904832
C	2.141821	-4.646161	1.369921
H	0.717046	1.323685	1.318597
H	-1.040944	3.093938	1.813859
H	-2.188117	1.783987	2.052176
H	-1.852645	2.335261	-1.760989
H	-2.409370	2.547222	-0.119020
H	-1.153644	2.481672	4.200612
H	-0.723508	0.818090	3.841981
H	0.449339	2.111053	3.581548
H	-1.038127	-2.544381	-0.239036
H	0.029641	-2.806406	1.144297
H	0.951071	-2.318633	-1.730844
H	0.814259	-3.898144	-1.008780
H	-1.918413	-0.596846	-2.534934
H	2.650529	-1.678818	0.037635
H	3.160695	-2.915122	-1.058934
H	1.753993	3.230027	0.529511
H	2.615898	0.066909	-2.109349
H	-3.827032	-2.367901	-1.666995
H	-4.959799	-1.129121	0.485164
H	4.443184	2.705605	0.539155
H	3.765395	-3.359242	1.381387
H	2.516538	-5.230552	2.198788
H	1.194544	-4.967060	0.954709

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	1.431787
O1	C11	1.326668
O2	C14	1.351275
O2	C22	1.341740
O3	C11	1.197993
O4	C12	1.204282
N5	C8	1.466161
N5	C10	1.462239
N5	C12	1.367230
N6	C12	1.411889
N6	C19	1.379319
N6	C20	1.365373
N7	C23	1.368984
N7	C20	1.294936
C8	C11	1.532892
C8	C9	1.524180
C8	H26	1.092073
C9	C13	1.523166
C9	H27	1.093496
C9	H28	1.090612
C10	C14	1.490329
C10	H30	1.090328
C10	H29	1.088295
C13	H33	1.091618
C13	H31	1.089402
C13	H32	1.088032
C14	C17	1.356770
C15	C16	1.514532
C15	H34	1.092718
C15	H35	1.091211
C16	C18	1.524676
C16	H36	1.093454
C16	H37	1.093231
C17	C21	1.425074
C17	H38	1.077073
C18	C24	1.498790
C18	H40	1.095512
C18	H39	1.093738
C19	C23	1.358352
C19	H41	1.076365
C20	H42	1.078311
C21	C22	1.353504
C21	H43	1.077295
C22	H44	1.076953
C23	H45	1.078106
C24	C25	1.327080
C24	H46	1.085814
C25	H48	1.082918
C25	H47	1.081178

Total SCF energy

	Value	Units
Total Energy	-1164.99605577	Eh
Nuclear Repulsion	2399.66946059	Eh
Electronic Energy	-3564.66551635	Eh
One Electron Energy	-6355.73383406	Eh
Two Electron Energy	2791.06831771	Eh
Potential Energy	-2325.07563978	Eh
Kinetic Energy	1160.07958401	Eh
Virial Ratio	2.00423805
Dispersion correction	-0.029776252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66397	-4.48401	-0.82004
y	-10.19804	10.34862	0.15059
z	11.03005	-10.45176	0.57829
μ [Debye]			2.57909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99605577	Eh
Final Single Point Energy	-1165.02583202
Nuclear Repulsion	2399.66946059	Eh
Dispersion correction	-0.029776252	Eh

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