pefurazoate_CONF2097_water

Title:	pefurazoate_CONF2097_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210926
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_CONF2097_water
O	0.723343	-2.218486	0.499767
O	-1.773692	0.492684	-1.466567
O	0.686581	-1.091594	-1.422572
O	2.437941	1.379119	-1.557070
N	0.801091	1.296491	0.021405
N	0.981871	3.110047	-1.459736
N	0.407357	5.237333	-1.452985
C	1.354881	0.067807	0.581863
C	1.152589	-0.036898	2.092902
C	-0.600177	1.579746	0.353486
C	0.862844	-1.131622	-0.230239
C	1.460235	1.851031	-1.017980
C	1.711632	1.160946	2.844052
C	-1.524888	0.529113	-0.136065
C	0.251222	-3.411911	-0.147196
C	-0.037838	-4.436496	0.923445
C	-2.178862	-0.483970	0.482492
C	-1.153529	-4.021224	1.883608
C	0.934907	3.503847	-2.777886
C	0.666058	4.204825	-0.708690
C	-2.869635	-1.200625	-0.540526
C	-2.578861	-0.566220	-1.699023
C	0.560553	4.807079	-2.748328
C	-1.461920	-5.102807	2.868136
C	-1.334213	-4.991920	4.185138
H	2.435450	0.097675	0.412990
H	0.103876	-0.194526	2.352926
H	1.677548	-0.931879	2.425851
H	-0.895566	2.544797	-0.048024
H	-0.703422	1.665429	1.433838
H	2.761698	1.327462	2.598492
H	1.172351	2.085165	2.633030
H	1.647920	0.991471	3.918643
H	1.013519	-3.775651	-0.838987
H	-0.650811	-3.184569	-0.720298
H	0.874666	-4.663122	1.480973
H	-0.321202	-5.358276	0.408635
H	-2.166892	-0.700723	1.538722
H	-2.053262	-3.797147	1.299456
H	-0.882574	-3.104842	2.412943
H	1.140376	2.829701	-3.591616
H	0.680914	4.195325	0.369936
H	-3.495349	-2.070287	-0.424568
H	-2.870730	-0.736527	-2.722753
H	0.389404	5.461166	-3.587674
H	-1.800433	-6.047016	2.448656
H	-1.562616	-5.816193	4.848720
H	-0.996581	-4.072480	4.650224

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	1.437262
O1	C11	1.316679
O2	C14	1.354055
O2	C22	1.350411
O3	C11	1.205956
O4	C12	1.212117
N5	C10	1.467673
N5	C8	1.459610
N5	C12	1.349928
N6	C12	1.417428
N6	C19	1.376519
N6	C20	1.364678
N7	C23	1.373500
N7	C20	1.298836
C8	C11	1.529784
C8	C9	1.528111
C8	H26	1.094093
C9	C13	1.520390
C9	H27	1.091906
C9	H28	1.089692
C10	C14	1.482761
C10	H30	1.088651
C10	H29	1.086181
C13	H31	1.091176
C13	H32	1.090658
C13	H33	1.089737
C14	C17	1.355224
C15	C16	1.509835
C15	H35	1.092609
C15	H34	1.091778
C16	C18	1.529422
C16	H37	1.093162
C16	H36	1.093097
C17	C21	1.427350
C17	H38	1.078307
C18	C24	1.494731
C18	H39	1.095885
C18	H40	1.092414
C19	C23	1.356255
C19	H41	1.076497
C20	H42	1.078770
C21	C22	1.352455
C21	H43	1.077625
C22	H44	1.078061
C23	H45	1.077786
C24	C25	1.327817
C24	H46	1.087237
C25	H48	1.084283
C25	H47	1.082559

Solvation input


CPCM Dielectric	-0.04956463Eh
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	-1165.01652216	Eh
Nuclear Repulsion	2332.44079294	Eh
Electronic Energy	-3497.45731510	Eh
One Electron Energy	-6221.57303832	Eh
Two Electron Energy	2724.11572322	Eh
Potential Energy	-2325.04820336	Eh
Kinetic Energy	1160.03168120	Eh
Virial Ratio	2.00429716
Dispersion correction	-0.027918691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29690	2.93686	-1.36004
y	-21.55941	19.24552	-2.31389
z	22.13470	-19.82771	2.30699
μ [Debye]			8.99595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01652216	Eh
Final Single Point Energy	-1165.04444085
CPCM Dielectric	-0.04956463	Eh
Nuclear Repulsion	2332.44079294	Eh
Dispersion correction	-0.027918691	Eh

Report data

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