pefurazoate_CONF515_water

Title:	pefurazoate_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210893
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_CONF515_water
O	-0.090216	-1.036089	0.816092
O	-2.068388	-0.598915	-1.697908
O	-1.371435	-0.461525	2.562261
O	0.496966	1.088407	-2.214657
N	-0.359304	1.512568	-0.153639
N	1.960973	1.498220	-0.538982
N	3.718958	2.402063	0.437918
C	-0.251546	1.257287	1.280697
C	-0.972193	2.305609	2.125850
C	-1.713771	1.601809	-0.703366
C	-0.668831	-0.174606	1.625508
C	0.645646	1.326761	-1.035640
C	-0.393664	2.420727	3.528650
C	-2.440950	0.310306	-0.767790
C	-0.271975	-2.451899	1.009740
C	1.068370	-3.141891	0.902113
C	-3.461981	-0.184153	-0.026332
C	1.787006	-2.927526	-0.430659
C	3.061158	0.809076	-0.999577
C	2.427713	2.457253	0.314077
C	-3.731868	-1.491362	-0.532273
C	-2.851840	-1.685594	-1.541201
C	4.124134	1.367209	-0.369795
C	1.002172	-3.436754	-1.596725
C	0.489115	-2.675233	-2.555643
H	0.803566	1.288196	1.556274
H	-0.869850	3.271179	1.626333
H	-2.042224	2.097628	2.181413
H	-1.658482	2.074876	-1.682779
H	-2.287564	2.280878	-0.074130
H	-0.483665	1.493599	4.092335
H	0.663412	2.691451	3.496692
H	-0.913223	3.197644	4.088916
H	-0.961809	-2.796119	0.238676
H	-0.721554	-2.650087	1.981764
H	0.885329	-4.209110	1.055481
H	1.714425	-2.820650	1.722743
H	-3.961141	0.320527	0.785415
H	2.748336	-3.446948	-0.383222
H	2.015503	-1.867787	-0.564220
H	2.990350	0.001900	-1.707977
H	1.786053	3.193591	0.772669
H	-4.477396	-2.188726	-0.186771
H	-2.676430	-2.510882	-2.212249
H	5.160621	1.084040	-0.453711
H	0.835550	-4.510775	-1.627678
H	-0.077360	-3.099026	-3.375433
H	0.618350	-1.599562	-2.558707

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	1.440505
O1	C11	1.316094
O2	C14	1.352998
O2	C22	1.348787
O3	C11	1.205604
O4	C12	1.212023
N5	C10	1.464495
N5	C8	1.460856
N5	C12	1.349954
N6	C12	1.416387
N6	C19	1.377488
N6	C20	1.365760
N7	C23	1.373860
N7	C20	1.298344
C8	C11	1.530797
C8	C9	1.527283
C8	H26	1.090944
C9	C13	1.521774
C9	H27	1.091933
C9	H28	1.091471
C10	C14	1.483550
C10	H30	1.089179
C10	H29	1.089082
C13	H32	1.091660
C13	H33	1.089697
C13	H31	1.088764
C14	C17	1.355269
C15	C16	1.511356
C15	H34	1.090366
C15	H35	1.089142
C16	C18	1.529271
C16	H36	1.093610
C16	H37	1.092711
C17	C21	1.427449
C17	H38	1.078330
C18	C24	1.494987
C18	H39	1.093712
C18	H40	1.092289
C19	C23	1.355749
C19	H41	1.076279
C20	H42	1.078994
C21	C22	1.352816
C21	H43	1.077729
C22	H44	1.078042
C23	H45	1.077744
C24	C25	1.327654
C24	H46	1.087310
C25	H48	1.083411
C25	H47	1.082844

Solvation input


CPCM Dielectric	-0.04038822Eh
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	-1165.01387338	Eh
Nuclear Repulsion	2429.25907368	Eh
Electronic Energy	-3594.27294706	Eh
One Electron Energy	-6415.20959333	Eh
Two Electron Energy	2820.93664628	Eh
Potential Energy	-2325.05700208	Eh
Kinetic Energy	1160.04312871	Eh
Virial Ratio	2.00428497
Dispersion correction	-0.031348633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81965	-0.40537	-1.22502
y	-8.09546	7.30423	-0.79123
z	8.25398	-7.45539	0.79858
μ [Debye]			4.22617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01387338	Eh
Final Single Point Energy	-1165.04522201
CPCM Dielectric	-0.04038822	Eh
Nuclear Repulsion	2429.25907368	Eh
Dispersion correction	-0.031348633	Eh

Report data

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