pefurazoate_CONF9_gas

Title:	pefurazoate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211095
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_CONF9_gas
O	-0.058217	-1.365815	-0.017998
O	-3.630992	0.329590	0.044494
O	-1.544181	-1.290972	1.655093
O	0.314326	3.259517	-1.345685
N	-0.451681	1.411374	-0.260435
N	1.848630	1.901887	-0.372270
N	3.701584	0.719916	-0.204562
C	-0.374194	0.726204	1.027847
C	-1.141711	1.443401	2.138787
C	-1.790424	1.682524	-0.792337
C	-0.763569	-0.749939	0.923619
C	0.520611	2.265630	-0.696760
C	-0.683754	2.883172	2.321516
C	-2.643091	0.467001	-0.865657
C	-0.260654	-2.769031	-0.211836
C	0.485629	-3.613747	0.803944
C	-2.650978	-0.595358	-1.709068
C	1.994807	-3.367824	0.853270
C	2.864507	2.799112	-0.128517
C	2.426212	0.661546	-0.423210
C	-3.704856	-1.447312	-1.272920
C	-4.257341	-0.830329	-0.202013
C	3.987349	2.045496	-0.008618
C	2.679522	-3.638223	-0.449715
C	3.528439	-2.818656	-1.056893
H	0.676650	0.722472	1.328850
H	-2.217256	1.401279	1.967796
H	-0.973233	0.887666	3.062462
H	-1.665575	2.090213	-1.793452
H	-2.298317	2.456482	-0.208826
H	-0.920354	3.512738	1.462577
H	-1.172310	3.329561	3.186925
H	0.393256	2.946121	2.490027
H	0.113213	-2.958745	-1.218268
H	-1.328559	-2.994973	-0.193560
H	0.299176	-4.659945	0.539476
H	0.051702	-3.472972	1.795093
H	-1.978431	-0.753396	-2.536224
H	2.413329	-4.028763	1.619258
H	2.214157	-2.350082	1.185070
H	2.688705	3.858335	-0.064085
H	1.861586	-0.227464	-0.653273
H	-4.011437	-2.387020	-1.700952
H	-5.071249	-1.089094	0.453991
H	4.989175	2.380733	0.205004
H	2.457369	-4.599213	-0.909152
H	3.998094	-3.092765	-1.992205
H	3.804328	-1.854940	-0.643388

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	1.430933
O1	C11	1.327956
O2	C14	1.350261
O2	C22	1.341078
O3	C11	1.198802
O4	C12	1.204769
N5	C10	1.465836
N5	C8	1.461209
N5	C12	1.365827
N6	C12	1.414651
N6	C19	1.377111
N6	C20	1.369176
N7	C23	1.370116
N7	C20	1.295294
C8	C11	1.530188
C8	C9	1.528935
C8	H26	1.093110
C9	C13	1.521859
C9	H28	1.091055
C9	H27	1.089867
C10	C14	1.486578
C10	H30	1.094281
C10	H29	1.088131
C13	H33	1.091929
C13	H31	1.090921
C13	H32	1.089442
C14	C17	1.356470
C15	C16	1.517331
C15	H35	1.091698
C15	H34	1.090263
C16	C18	1.529879
C16	H36	1.095097
C16	H37	1.091094
C17	C21	1.423625
C17	H38	1.077721
C18	C24	1.496569
C18	H39	1.094869
C18	H40	1.092705
C19	C23	1.357603
C19	H41	1.075645
C20	H42	1.077994
C21	C22	1.353791
C21	H43	1.077151
C22	H44	1.076915
C23	H45	1.077810
C24	C25	1.327033
C24	H46	1.088088
C25	H48	1.084366
C25	H47	1.081906

Total SCF energy

	Value	Units
Total Energy	-1164.99770328	Eh
Nuclear Repulsion	2389.70552015	Eh
Electronic Energy	-3554.70322343	Eh
One Electron Energy	-6335.79497834	Eh
Two Electron Energy	2781.09175491	Eh
Potential Energy	-2325.06662679	Eh
Kinetic Energy	1160.06892351	Eh
Virial Ratio	2.00424870
Dispersion correction	-0.030221466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03245	-4.97437	-0.94192
y	-10.30710	9.70954	-0.59755
z	6.66946	-6.37515	0.29431
μ [Debye]			2.93234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99770328	Eh
Final Single Point Energy	-1165.02792475
Nuclear Repulsion	2389.70552015	Eh
Dispersion correction	-0.030221466	Eh

Report data

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