pefurazoate_CONF7_gas

Title:	pefurazoate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435520
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_CONF7_gas
O	0.011235	-1.218982	-0.408413
O	-3.548368	0.245810	0.241648
O	-1.265081	-1.597567	1.393337
O	0.072535	1.613383	-2.233411
N	-0.398087	1.472626	-0.004202
N	1.812139	1.417923	-0.794177
N	3.769695	1.889401	0.109446
C	-0.169523	0.549930	1.110761
C	-0.818933	1.005510	2.410223
C	-1.787868	1.833106	-0.281964
C	-0.571104	-0.877210	0.732899
C	0.432108	1.486421	-1.091824
C	-0.342326	2.378503	2.858584
C	-2.668531	0.698566	-0.679685
C	-0.225206	-2.524007	-0.934471
C	0.475340	-3.637238	-0.173165
C	-2.776962	-0.036002	-1.814609
C	1.942195	-3.353227	0.167999
C	2.765521	0.880352	-1.625467
C	2.488165	2.025796	0.229963
C	-3.786756	-1.009703	-1.565076
C	-4.212125	-0.787291	-0.299306
C	3.957319	1.168598	-1.040642
C	2.131401	-2.545506	1.414910
C	2.866463	-1.445757	1.518663
H	0.906908	0.491410	1.288422
H	-1.906774	0.975298	2.338232
H	-0.563761	0.267196	3.171391
H	-1.782158	2.586199	-1.067028
H	-2.197611	2.314836	0.606589
H	0.736121	2.390471	3.026310
H	-0.570975	3.158150	2.130784
H	-0.816326	2.660958	3.797864
H	0.162019	-2.467757	-1.952100
H	-1.300195	-2.710326	-0.992820
H	0.415939	-4.522671	-0.812224
H	-0.076292	-3.883762	0.735373
H	-2.197587	0.103875	-2.711557
H	2.452123	-2.874767	-0.673145
H	2.443087	-4.314911	0.318364
H	2.505694	0.356501	-2.527905
H	1.979956	2.580079	1.003864
H	-4.150536	-1.766587	-2.239854
H	-4.952402	-1.264417	0.320561
H	4.944099	0.902146	-1.383403
H	1.637600	-2.934212	2.302217
H	2.993610	-0.937568	2.465408
H	3.376982	-1.013732	0.666472

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	1.426791
O1	C11	1.326092
O2	C22	1.341828
O2	C14	1.352019
O3	C11	1.198623
O4	C12	1.203592
N5	C8	1.465180
N5	C10	1.462391
N5	C12	1.368333
N6	C20	1.369446
N6	C19	1.374395
N6	C12	1.413425
N7	C20	1.294391
N7	C23	1.370205
C8	C9	1.522461
C8	C11	1.529959
C8	H26	1.092562
C9	H28	1.090686
C9	H27	1.090639
C9	C13	1.520951
C10	H29	1.087891
C10	H30	1.090633
C10	C14	1.490279
C13	H33	1.089359
C13	H32	1.090790
C13	H31	1.091478
C14	C17	1.356245
C15	H35	1.092575
C15	C16	1.519748
C15	H34	1.090264
C16	C18	1.532553
C16	H36	1.093580
C16	H37	1.091106
C17	H38	1.076920
C17	C21	1.424796
C18	H40	1.094687
C18	H39	1.093834
C18	C24	1.497665
C19	H41	1.075325
C19	C23	1.358488
C20	H42	1.079087
C21	C22	1.353728
C21	H43	1.077281
C22	H44	1.076984
C23	H45	1.078061
C24	C25	1.326849
C24	H46	1.087311
C25	H47	1.082011
C25	H48	1.083284

Total SCF energy

	Value	Units
Total Energy	-1164.99563127	Eh
Nuclear Repulsion	2450.39089788	Eh
Electronic Energy	-3615.38652914	Eh
One Electron Energy	-6457.38406851	Eh
Two Electron Energy	2841.99753937	Eh
Potential Energy	-2325.08152813	Eh
Kinetic Energy	1160.08589686	Eh
Virial Ratio	2.00423222
Dispersion correction	-0.032700788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91155	-4.72328	-0.81173
y	-8.73606	7.93549	-0.80057
z	9.47517	-9.46111	0.01406
μ [Debye]			2.89812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99563127	Eh
Final Single Point Energy	-1165.02833205
Nuclear Repulsion	2450.39089788	Eh
Dispersion correction	-0.032700788	Eh

Report data

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