pefurazoate_CONF323_gas

Title:	pefurazoate_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211223
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_CONF323_gas
O	0.162456	-2.681078	0.606684
O	-3.925499	0.493739	0.053559
O	0.214254	-1.881052	-1.481388
O	-0.408659	2.650574	-1.583351
N	-0.604679	0.589229	-0.668325
N	1.449152	1.743380	-0.641459
N	3.597654	1.244511	-0.622413
C	-0.199009	-0.364236	0.346099
C	-1.137071	-0.402672	1.558395
C	-1.913229	0.428349	-1.303299
C	0.063647	-1.721270	-0.300654
C	0.075831	1.712997	-1.000426
C	-1.259606	0.952965	2.237994
C	-3.038821	1.194299	-0.692654
C	0.669960	-3.954146	0.191847
C	2.178840	-3.950784	0.037181
C	-3.410008	2.498092	-0.731299
C	2.974826	-3.668364	1.316168
C	2.104749	2.854133	-0.163405
C	2.412887	0.811090	-0.918361
C	-4.595884	2.602714	0.052346
C	-4.856753	1.354243	0.501212
C	3.419597	2.512749	-0.139785
C	2.735017	-2.316821	1.928456
C	3.448737	-1.231726	1.654604
H	0.777014	-0.055853	0.733588
H	-2.121372	-0.782781	1.281840
H	-0.726297	-1.120596	2.268738
H	-2.158997	-0.633620	-1.302204
H	-1.810951	0.712910	-2.349916
H	-1.869678	0.871065	3.136733
H	-0.281125	1.331765	2.541079
H	-1.723127	1.704191	1.599323
H	0.190127	-4.264739	-0.737768
H	0.362985	-4.643063	0.979791
H	2.471629	-3.246142	-0.743957
H	2.457219	-4.941950	-0.334083
H	-2.894815	3.286363	-1.251646
H	4.035300	-3.766513	1.072977
H	2.757192	-4.446884	2.053578
H	1.581185	3.753502	0.109277
H	2.178810	-0.143530	-1.363190
H	-5.175048	3.489380	0.248574
H	-5.641528	0.942087	1.113289
H	4.251772	3.111074	0.194139
H	1.919715	-2.240556	2.640555
H	3.236487	-0.277959	2.119168
H	4.272263	-1.239806	0.951323

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	1.431905
O1	C11	1.324484
O2	C14	1.354185
O2	C22	1.344654
O3	C11	1.200977
O4	C12	1.205646
N5	C10	1.463345
N5	C8	1.450076
N5	C12	1.355079
N6	C12	1.419786
N6	C19	1.375542
N6	C20	1.369169
N7	C23	1.368598
N7	C20	1.295805
C8	C9	1.533329
C8	C11	1.526047
C8	H26	1.094472
C9	C13	1.521388
C9	H27	1.090786
C9	H28	1.090292
C10	C14	1.492154
C10	H29	1.090037
C10	H30	1.089423
C13	H32	1.092142
C13	H33	1.089538
C13	H31	1.089324
C14	C17	1.356152
C15	C16	1.516790
C15	H34	1.091280
C15	H35	1.090732
C16	C18	1.532698
C16	H37	1.094414
C16	H36	1.091981
C17	C21	1.425253
C17	H38	1.075898
C18	C24	1.503021
C18	H40	1.094181
C18	H39	1.092419
C19	C23	1.358649
C19	H41	1.075797
C20	H42	1.078872
C21	C22	1.352114
C21	H43	1.077085
C22	H44	1.077211
C23	H45	1.077967
C24	C25	1.327337
C24	H46	1.085181
C25	H48	1.082989
C25	H47	1.081916

Total SCF energy

	Value	Units
Total Energy	-1164.99717536	Eh
Nuclear Repulsion	2356.20201372	Eh
Electronic Energy	-3521.19918908	Eh
One Electron Energy	-6268.95654569	Eh
Two Electron Energy	2747.75735661	Eh
Potential Energy	-2325.06340820	Eh
Kinetic Energy	1160.06623284	Eh
Virial Ratio	2.00425057
Dispersion correction	-0.030082019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60779	-6.54155	-0.93376
y	-12.22823	11.11250	-1.11573
z	13.70854	-12.42274	1.28579
μ [Debye]			4.93529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99717536	Eh
Final Single Point Energy	-1165.02725738
Nuclear Repulsion	2356.20201372	Eh
Dispersion correction	-0.030082019	Eh

Report data

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