pefurazoate_CONF57_water

Title:	pefurazoate_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210889
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_CONF57_water
O	0.057286	-1.104341	0.147897
O	-3.670415	0.367918	0.146297
O	-1.445530	-1.119161	1.803065
O	0.183098	1.292125	-2.296238
N	-0.494649	1.586283	-0.139061
N	1.779578	1.439792	-0.700786
N	3.638476	2.054605	0.309238
C	-0.349792	0.959276	1.179376
C	-1.139919	1.663013	2.273116
C	-1.866617	1.817646	-0.594104
C	-0.674680	-0.533443	1.085027
C	0.431645	1.409118	-1.116823
C	-0.766589	3.129030	2.420639
C	-2.679288	0.579635	-0.755930
C	-0.128160	-2.504985	-0.112411
C	0.902810	-2.931549	-1.130059
C	-2.640176	-0.452259	-1.635598
C	2.348800	-2.847825	-0.634702
C	2.797615	0.729435	-1.295396
C	2.353630	2.229439	0.254037
C	-3.667530	-1.359481	-1.241500
C	-4.255500	-0.809322	-0.154298
C	3.925803	1.110427	-0.647276
C	2.610859	-3.730923	0.542204
C	2.974826	-3.299845	1.744309
H	0.699328	1.003138	1.476536
H	-2.215121	1.556016	2.124786
H	-0.916623	1.144954	3.206557
H	-1.822996	2.367957	-1.530837
H	-2.354668	2.482967	0.117225
H	-0.994705	3.714252	1.529167
H	-1.318078	3.575184	3.247528
H	0.296061	3.251260	2.636091
H	-1.138114	-2.664420	-0.495657
H	-0.023015	-3.069876	0.816212
H	0.790194	-2.336614	-2.040095
H	0.668102	-3.962158	-1.408178
H	-1.956089	-0.558276	-2.461515
H	2.607172	-1.816180	-0.387155
H	3.003530	-3.142938	-1.459770
H	2.627496	0.030034	-2.095573
H	1.789694	2.938372	0.839205
H	-3.931372	-2.294101	-1.708758
H	-5.072340	-1.119924	0.476879
H	4.931057	0.758638	-0.812080
H	2.476430	-4.797652	0.380901
H	3.149365	-3.983397	2.565439
H	3.112760	-2.244910	1.953555

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	1.436647
O1	C11	1.319057
O2	C14	1.356897
O2	C22	1.348546
O3	C11	1.205344
O4	C12	1.210984
N5	C8	1.467105
N5	C10	1.463861
N5	C12	1.358465
N6	C12	1.411011
N6	C19	1.376433
N6	C20	1.365564
N7	C23	1.374390
N7	C20	1.297861
C8	C11	1.530576
C8	C9	1.521780
C8	H26	1.091275
C9	C13	1.519982
C9	H28	1.090669
C9	H27	1.090646
C10	C14	1.489729
C10	H30	1.089419
C10	H29	1.087297
C13	H33	1.091139
C13	H31	1.090525
C13	H32	1.089467
C14	C17	1.356522
C15	C16	1.510120
C15	H35	1.092016
C15	H34	1.091927
C16	C18	1.530776
C16	H36	1.093067
C16	H37	1.092974
C17	C21	1.426121
C17	H38	1.077661
C18	C24	1.494538
C18	H40	1.093847
C18	H39	1.091937
C19	C23	1.355737
C19	H41	1.076283
C20	H42	1.078439
C21	C22	1.352920
C21	H43	1.077709
C22	H44	1.078001
C23	H45	1.077707
C24	C25	1.327914
C24	H46	1.087198
C25	H48	1.084296
C25	H47	1.082572

Solvation input


CPCM Dielectric	-0.03979926Eh
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	-1165.01546086	Eh
Nuclear Repulsion	2414.66869194	Eh
Electronic Energy	-3579.68415280	Eh
One Electron Energy	-6385.85868637	Eh
Two Electron Energy	2806.17453357	Eh
Potential Energy	-2325.05636005	Eh
Kinetic Energy	1160.04089918	Eh
Virial Ratio	2.00428826
Dispersion correction	-0.030811469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24501	-5.17310	-0.92808
y	-8.25179	7.56716	-0.68463
z	6.62270	-6.73379	-0.11110
μ [Debye]			2.94497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01546086	Eh
Final Single Point Energy	-1165.04627233
CPCM Dielectric	-0.03979926	Eh
Nuclear Repulsion	2414.66869194	Eh
Dispersion correction	-0.030811469	Eh

Report data

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