pefurazoate_CONF76_gas

Title:	pefurazoate_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211120
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_CONF76_gas
O	-0.372270	-1.021133	-0.009142
O	-3.342763	0.021368	0.043359
O	-1.020522	-1.215093	2.132286
O	0.093120	1.533482	-2.196285
N	-0.580789	1.632977	-0.024351
N	1.684094	1.305394	-0.602551
N	3.729105	0.484144	-0.680325
C	-0.446672	0.956599	1.264022
C	-1.257837	1.611351	2.378044
C	-1.936325	1.916364	-0.500214
C	-0.686586	-0.553669	1.190678
C	0.342375	1.487086	-1.019727
C	-0.896906	3.074444	2.584579
C	-2.703479	0.716290	-0.925230
C	-0.327028	-2.433509	-0.239726
C	1.109646	-2.880589	-0.431986
C	-2.869070	0.098672	-2.118407
C	2.004670	-2.661704	0.789017
C	2.395990	1.930415	0.398965
C	2.554081	0.460760	-1.226631
C	-3.663740	-1.057772	-1.862371
C	-3.913813	-1.051944	-0.532797
C	3.648130	1.405815	0.327691
C	3.423426	-3.046463	0.512556
C	4.042256	-4.090615	1.046624
H	0.599393	1.032352	1.573256
H	-2.329030	1.492619	2.207253
H	-1.051525	1.053693	3.291016
H	-1.862264	2.604928	-1.338369
H	-2.470562	2.445839	0.288739
H	-1.464785	3.495550	3.413320
H	0.161277	3.190609	2.826874
H	-1.098387	3.686777	1.705030
H	-0.912902	-2.607055	-1.142691
H	-0.801838	-2.966134	0.584947
H	1.536679	-2.376969	-1.303560
H	1.093612	-3.945529	-0.679474
H	-2.455161	0.420146	-3.059083
H	1.613967	-3.226149	1.639700
H	1.989048	-1.605752	1.075519
H	1.973518	2.706271	1.014092
H	2.251260	-0.146137	-2.064665
H	-4.005176	-1.789823	-2.575087
H	-4.469600	-1.708970	0.115113
H	4.500991	1.649536	0.940354
H	3.959651	-2.402557	-0.179076
H	5.070366	-4.324674	0.806220
H	3.547566	-4.748151	1.751715

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	1.431790
O1	C11	1.325475
O2	C14	1.352688
O2	C22	1.345382
O3	C11	1.198174
O4	C12	1.203565
N5	C10	1.464320
N5	C8	1.461294
N5	C12	1.365390
N6	C12	1.416777
N6	C19	1.378580
N6	C20	1.363730
N7	C23	1.368258
N7	C20	1.296024
C8	C11	1.530963
C8	C9	1.525691
C8	H26	1.093442
C9	C13	1.521042
C9	H27	1.091202
C9	H28	1.089525
C10	C14	1.486385
C10	H30	1.090046
C10	H29	1.087248
C13	H32	1.091766
C13	H33	1.090483
C13	H31	1.089325
C14	C17	1.353715
C15	C16	1.516864
C15	H35	1.090513
C15	H34	1.090281
C16	C18	1.529649
C16	H36	1.093449
C16	H37	1.093437
C17	C21	1.426330
C17	H38	1.076818
C18	C24	1.495774
C18	H40	1.094240
C18	H39	1.093119
C19	C23	1.359463
C19	H41	1.076483
C20	H42	1.078112
C21	C22	1.352900
C21	H43	1.077238
C22	H44	1.077205
C23	H45	1.078020
C24	C25	1.326059
C24	H46	1.086511
C25	H48	1.083617
C25	H47	1.081475

Total SCF energy

	Value	Units
Total Energy	-1164.99733863	Eh
Nuclear Repulsion	2417.53227826	Eh
Electronic Energy	-3582.52961688	Eh
One Electron Energy	-6391.37898058	Eh
Two Electron Energy	2808.84936370	Eh
Potential Energy	-2325.08406172	Eh
Kinetic Energy	1160.08672309	Eh
Virial Ratio	2.00423297
Dispersion correction	-0.030941950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45809	-5.57791	-1.11982
y	-6.27277	6.59600	0.32323
z	9.46850	-9.04585	0.42264
μ [Debye]			3.15131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99733863	Eh
Final Single Point Energy	-1165.02828058
Nuclear Repulsion	2417.53227826	Eh
Dispersion correction	-0.030941950	Eh

Report data

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