pefurazoate_CONF28_gas

Title:	pefurazoate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435579
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_CONF28_gas
O	-0.078802	-1.186956	-0.341437
O	-3.546697	0.238294	0.239545
O	-1.233175	-1.558458	1.541946
O	0.089347	1.599194	-2.212981
N	-0.434132	1.496912	0.005900
N	1.790925	1.369097	-0.735024
N	3.907823	0.821624	-1.015654
C	-0.227200	0.611692	1.152842
C	-0.899913	1.108491	2.425556
C	-1.817560	1.851096	-0.310422
C	-0.606204	-0.832685	0.822549
C	0.419299	1.478520	-1.061263
C	-0.426969	2.494420	2.836251
C	-2.686379	0.703617	-0.694724
C	-0.240991	-2.535551	-0.778407
C	0.757428	-3.486076	-0.140674
C	-2.785322	-0.045752	-1.820161
C	2.209262	-3.024809	-0.259097
C	2.488159	1.960487	0.296388
C	2.709741	0.710206	-1.497591
C	-3.767203	-1.042592	-1.551517
C	-4.189344	-0.816678	-0.285278
C	3.785260	1.608671	0.097808
C	2.704139	-2.046477	0.768132
C	2.249169	-1.879024	2.004341
H	0.846018	0.563465	1.355472
H	-1.986557	1.078188	2.335994
H	-0.659589	0.395134	3.214484
H	-1.795738	2.580660	-1.116892
H	-2.245342	2.357773	0.555376
H	-0.644120	3.250908	2.081069
H	-0.911426	2.807267	3.760417
H	0.649605	2.508280	3.015955
H	-0.079431	-2.490524	-1.856118
H	-1.266463	-2.866627	-0.604672
H	0.642541	-4.440796	-0.661291
H	0.487948	-3.684753	0.897582
H	-2.212365	0.094619	-2.721190
H	2.379173	-2.603994	-1.255171
H	2.867332	-3.899110	-0.213358
H	2.014926	2.595621	1.024903
H	2.424919	0.161458	-2.380956
H	-4.115367	-1.816935	-2.214502
H	-4.913523	-1.304299	0.345404
H	4.642324	1.888298	0.689234
H	3.558612	-1.455854	0.453987
H	2.725143	-1.173603	2.672595
H	1.407580	-2.427187	2.408693

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	C11	1.326094
O1	C15	1.426869
O2	C22	1.342163
O2	C14	1.352602
O3	C11	1.198904
O4	C12	1.204112
N5	C8	1.463527
N5	C10	1.462662
N5	C12	1.366572
N6	C20	1.363770
N6	C12	1.414130
N6	C19	1.378292
N7	C23	1.369037
N7	C20	1.296178
C8	C9	1.522877
C8	C11	1.529367
C8	H26	1.093244
C9	H28	1.090432
C9	C13	1.520903
C9	H27	1.090750
C10	H29	1.087719
C10	H30	1.090562
C10	C14	1.489712
C13	H31	1.090747
C13	H32	1.089337
C13	H33	1.091557
C14	C17	1.355711
C15	H35	1.091507
C15	H34	1.090683
C15	C16	1.518895
C16	C18	1.527944
C16	H36	1.093495
C16	H37	1.090902
C17	H38	1.076957
C17	C21	1.424763
C18	H39	1.094586
C18	H40	1.095240
C18	C24	1.502410
C19	C23	1.358558
C19	H41	1.076141
C20	H42	1.078231
C21	H43	1.077207
C21	C22	1.353736
C22	H44	1.077019
C23	H45	1.078209
C24	H46	1.085194
C24	C25	1.327875
C25	H47	1.082004
C25	H48	1.082707

Total SCF energy

	Value	Units
Total Energy	-1164.99476618	Eh
Nuclear Repulsion	2462.88959182	Eh
Electronic Energy	-3627.88435800	Eh
One Electron Energy	-6482.39812125	Eh
Two Electron Energy	2854.51376326	Eh
Potential Energy	-2325.08264905	Eh
Kinetic Energy	1160.08788287	Eh
Virial Ratio	2.00422975
Dispersion correction	-0.033402305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70269	-4.52586	-0.82317
y	-6.82094	6.61944	-0.20150
z	11.09024	-10.50804	0.58219
μ [Debye]			2.61343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99476618	Eh
Final Single Point Energy	-1165.02816848
Nuclear Repulsion	2462.88959182	Eh
Dispersion correction	-0.033402305	Eh

Report data

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