pefurazoate_CONF529_gas

Title:	pefurazoate_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435541
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF529_gas
O	0.186047	-0.853857	0.837686
O	-1.858013	-0.699515	-1.572920
O	-0.860200	-0.358104	2.749041
O	0.109891	2.977832	-1.907651
N	-0.411870	1.644645	-0.135845
N	1.810009	2.303400	-0.572756
N	3.822435	1.537442	-0.089839
C	-0.192684	1.438343	1.290043
C	-1.031282	2.369628	2.169871
C	-1.789073	1.523787	-0.609374
C	-0.359762	-0.021456	1.713010
C	0.442770	2.347467	-0.936715
C	-0.850082	3.834628	1.802761
C	-2.297908	0.129933	-0.605498
C	0.106663	-2.254754	1.119042
C	0.752537	-2.997066	-0.029942
C	-3.186935	-0.517553	0.186865
C	0.603124	-4.508853	0.139853
C	2.684799	3.350584	-0.759942
C	2.568654	1.229388	-0.182759
C	-3.294792	-1.842117	-0.331522
C	-2.463477	-1.886976	-1.398083
C	3.907973	2.859692	-0.435647
C	1.234486	-5.263888	-0.985485
C	0.586831	-6.065858	-1.819324
H	0.852104	1.679637	1.501746
H	-2.087342	2.093361	2.143775
H	-0.719794	2.208875	3.202175
H	-1.832317	1.935509	-1.616016
H	-2.457426	2.135962	0.000234
H	-1.383406	4.472016	2.507033
H	0.201210	4.127638	1.831927
H	-1.228242	4.069200	0.806782
H	-0.942004	-2.541240	1.227795
H	0.611788	-2.474050	2.063903
H	1.812175	-2.733246	-0.096666
H	0.292750	-2.690646	-0.971681
H	-3.702178	-0.106521	1.039520
H	-0.456502	-4.770549	0.210934
H	1.062947	-4.815088	1.085980
H	2.354471	4.317646	-1.095509
H	2.140944	0.253432	-0.019791
H	-3.912555	-2.643441	0.037819
H	-2.219244	-2.663082	-2.104847
H	4.850602	3.382551	-0.434304
H	2.302802	-5.117000	-1.118505
H	1.094908	-6.579599	-2.623766
H	-0.478174	-6.243188	-1.727827

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	1.431075
O1	C11	1.325515
O2	C14	1.348109
O2	C22	1.344328
O3	C11	1.198804
O4	C12	1.204527
N5	C8	1.457312
N5	C10	1.461343
N5	C12	1.365929
N6	C19	1.377276
N6	C12	1.415539
N6	C20	1.371547
N7	C23	1.369396
N7	C20	1.294410
C8	C9	1.531220
C8	C11	1.528996
C8	H26	1.092988
C9	C13	1.521127
C9	H28	1.090192
C9	H27	1.091910
C10	C14	1.483832
C10	H30	1.092280
C10	H29	1.088445
C13	H31	1.089356
C13	H33	1.090873
C13	H32	1.091751
C14	C17	1.355524
C15	H35	1.093620
C15	C16	1.512728
C15	H34	1.092522
C16	H36	1.094023
C16	C18	1.528612
C16	H37	1.091865
C17	H38	1.077703
C17	C21	1.426474
C18	H40	1.095616
C18	C24	1.495019
C18	H39	1.093775
C19	C23	1.357312
C19	H41	1.075607
C20	H42	1.077954
C21	C22	1.353015
C21	H43	1.077109
C22	H44	1.077732
C23	H45	1.077930
C24	H46	1.086540
C24	C25	1.325858
C25	H47	1.081295
C25	H48	1.083537

Total SCF energy

	Value	Units
Total Energy	-1164.99840192	Eh
Nuclear Repulsion	2340.96737480	Eh
Electronic Energy	-3505.96577672	Eh
One Electron Energy	-6237.80220467	Eh
Two Electron Energy	2731.83642795	Eh
Potential Energy	-2325.07375416	Eh
Kinetic Energy	1160.07535224	Eh
Virial Ratio	2.00424373
Dispersion correction	-0.028286106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58261	2.47451	-1.10810
y	-12.22933	11.78853	-0.44079
z	5.46476	-4.99069	0.47406
μ [Debye]			3.26194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99840192	Eh
Final Single Point Energy	-1165.02668803
Nuclear Repulsion	2340.9673748	Eh
Dispersion correction	-0.028286106	Eh

Report data

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