pefurazoate_CONF115_gas

Title:	pefurazoate_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435628
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_CONF115_gas
O	0.387468	-0.726270	0.455965
O	-3.354387	0.045940	0.271116
O	-0.961257	-0.690863	2.242808
O	0.260443	1.193021	-2.273078
N	-0.496036	1.771686	-0.199267
N	1.788755	1.849742	-0.734989
N	3.985759	1.672738	-0.683407
C	-0.278073	1.392259	1.198775
C	-1.185097	2.133140	2.172302
C	-1.870338	1.705695	-0.695162
C	-0.359456	-0.127669	1.373823
C	0.469512	1.555689	-1.143875
C	-1.027580	3.643657	2.087772
C	-2.476733	0.344408	-0.713406
C	0.398173	-2.155351	0.414653
C	1.215081	-2.564286	-0.792130
C	-2.326871	-0.727216	-1.531195
C	1.264792	-4.084335	-0.956808
C	2.246770	2.888320	0.048242
C	2.892315	1.165054	-1.155864
C	-3.165751	-1.752255	-1.004619
C	-3.758907	-1.220880	0.090052
C	3.598675	2.755003	0.059786
C	1.975758	-4.768747	0.167922
C	1.440772	-5.676814	0.972787
H	0.750414	1.655780	1.459501
H	-2.227771	1.841499	2.039994
H	-0.922467	1.796725	3.176008
H	-1.877088	2.121527	-1.700397
H	-2.484154	2.367473	-0.082949
H	-0.004466	3.949687	2.314109
H	-1.276210	4.035212	1.100639
H	-1.677532	4.138204	2.808652
H	-0.627258	-2.525759	0.334290
H	0.823309	-2.550819	1.339877
H	2.232383	-2.171768	-0.698859
H	0.783679	-2.113655	-1.689658
H	-1.689934	-0.772652	-2.398579
H	1.777971	-4.310325	-1.896103
H	0.251465	-4.484119	-1.056381
H	1.589994	3.629849	0.468847
H	2.811966	0.298522	-1.792546
H	-3.312318	-2.746036	-1.393798
H	-4.463588	-1.609852	0.805670
H	4.318479	3.386357	0.555467
H	3.011196	-4.474803	0.321572
H	2.010030	-6.134288	1.770275
H	0.412944	-6.001511	0.863317

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	1.429718
O1	C11	1.326153
O2	C22	1.342108
O2	C14	1.352273
O3	C11	1.197701
O4	C12	1.204300
N5	C8	1.464921
N5	C10	1.462523
N5	C12	1.367926
N6	C19	1.379084
N6	C12	1.412111
N6	C20	1.365203
N7	C20	1.294828
N7	C23	1.368747
C8	C9	1.522942
C8	C11	1.532138
C8	H26	1.093255
C9	H27	1.090747
C9	C13	1.521058
C9	H28	1.090677
C10	H30	1.090653
C10	H29	1.087869
C10	C14	1.490352
C13	H31	1.091625
C13	H33	1.089349
C13	H32	1.090671
C14	C17	1.356324
C15	H35	1.092326
C15	C16	1.513569
C15	H34	1.093238
C16	H37	1.093038
C16	C18	1.529751
C16	H36	1.094383
C17	H38	1.077083
C17	C21	1.425380
C18	H39	1.093938
C18	C24	1.496299
C18	H40	1.093880
C19	H41	1.076164
C19	C23	1.358512
C20	H42	1.078285
C21	C22	1.353698
C21	H43	1.077285
C22	H44	1.077025
C23	H45	1.078158
C24	H46	1.087264
C24	C25	1.326123
C25	H47	1.081353
C25	H48	1.083440

Total SCF energy

	Value	Units
Total Energy	-1164.99755146	Eh
Nuclear Repulsion	2376.98505826	Eh
Electronic Energy	-3541.98260972	Eh
One Electron Energy	-6310.24576715	Eh
Two Electron Energy	2768.26315743	Eh
Potential Energy	-2325.08008014	Eh
Kinetic Energy	1160.08252868	Eh
Virial Ratio	2.00423679
Dispersion correction	-0.029374931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08386	-0.93153	-1.01540
y	-9.64676	9.66957	0.02281
z	6.09415	-5.65526	0.43890
μ [Debye]			2.81231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99755146	Eh
Final Single Point Energy	-1165.02692639
Nuclear Repulsion	2376.98505826	Eh
Dispersion correction	-0.029374931	Eh

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