pefurazoate_CONF1003_water

Title:	pefurazoate_CONF1003_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210965
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_CONF1003_water
O	-0.917472	-1.049565	-0.980007
O	-2.116758	-0.267083	1.739283
O	-1.777407	-0.617954	-2.994618
O	0.912820	0.924214	-1.953014
N	-0.636009	1.549880	-0.427990
N	1.654212	1.823436	-0.000702
N	2.958574	3.119398	1.208095
C	-1.699505	1.138999	-1.340613
C	-1.964416	2.162458	-2.440673
C	-0.985060	1.748659	0.983477
C	-1.454661	-0.263253	-1.886825
C	0.619965	1.397944	-0.873683
C	-2.313656	3.532531	-1.882216
C	-0.993835	0.490202	1.771238
C	-0.512760	-2.370895	-1.362401
C	0.307920	-2.933414	-0.224383
C	-0.056028	-0.112192	2.541405
C	0.793461	-4.338765	-0.538562
C	2.729748	1.050383	0.369155
C	1.851520	3.062137	0.528236
C	-0.641983	-1.324923	3.014247
C	-1.888577	-1.365738	2.491764
C	3.509296	1.865734	1.125302
C	1.612927	-4.977394	0.537932
C	1.934476	-4.444415	1.711640
H	-2.610313	1.061175	-0.738200
H	-1.105315	2.235560	-3.108968
H	-2.797995	1.796950	-3.041203
H	-1.962108	2.230512	1.010050
H	-0.303988	2.452386	1.452066
H	-2.558802	4.219287	-2.692009
H	-3.179112	3.487085	-1.218461
H	-1.487000	3.974546	-1.325038
H	0.075352	-2.323865	-2.281980
H	-1.396248	-2.984112	-1.555373
H	-0.291949	-2.939572	0.688160
H	1.162016	-2.276042	-0.038649
H	0.934400	0.259748	2.752506
H	1.381902	-4.336434	-1.462667
H	-0.061242	-4.990777	-0.750507
H	2.826557	0.015797	0.085888
H	1.173748	3.882870	0.351766
H	-0.192539	-2.064727	3.656266
H	-2.697268	-2.074407	2.569830
H	4.437493	1.618514	1.614219
H	1.966793	-5.978506	0.310237
H	2.534310	-4.993225	2.426221
H	1.619886	-3.452551	2.014655

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	1.433851
O1	C11	1.314982
O2	C14	1.354791
O2	C22	1.351050
O3	C11	1.207138
O4	C12	1.214553
N5	C10	1.467511
N5	C8	1.460386
N5	C12	1.341342
N6	C12	1.418734
N6	C19	1.375203
N6	C20	1.361281
N7	C23	1.371795
N7	C20	1.300406
C8	C9	1.525706
C8	C11	1.524666
C8	H26	1.094774
C9	C13	1.520179
C9	H27	1.090879
C9	H28	1.090452
C10	C14	1.484708
C10	H29	1.089730
C10	H30	1.085664
C13	H32	1.091627
C13	H33	1.090497
C13	H31	1.089722
C14	C17	1.354813
C15	C16	1.511631
C15	H35	1.092623
C15	H34	1.092572
C16	C18	1.519694
C16	H37	1.093670
C16	H36	1.092069
C17	C21	1.427459
C17	H38	1.078819
C18	C24	1.496065
C18	H40	1.095700
C18	H39	1.095554
C19	C23	1.358032
C19	H41	1.077024
C20	H42	1.078944
C21	C22	1.352276
C21	H43	1.077728
C22	H44	1.078094
C23	H45	1.077825
C24	C25	1.328552
C24	H46	1.085952
C25	H48	1.083780
C25	H47	1.082414

Solvation input


CPCM Dielectric	-0.04578487Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01543535	Eh
Nuclear Repulsion	2376.23198383	Eh
Electronic Energy	-3541.24741918	Eh
One Electron Energy	-6308.69471857	Eh
Two Electron Energy	2767.44729939	Eh
Potential Energy	-2325.06207093	Eh
Kinetic Energy	1160.04663558	Eh
Virial Ratio	2.00428328
Dispersion correction	-0.029088085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47144	0.97777	-1.49367
y	-10.17085	9.43815	-0.73270
z	0.68052	1.02301	1.70352
μ [Debye]			6.05240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01543535	Eh
Final Single Point Energy	-1165.04452343
CPCM Dielectric	-0.04578487	Eh
Nuclear Repulsion	2376.23198383	Eh
Dispersion correction	-0.029088085	Eh

Report data

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