pefurazoate_CONF424_water

Title:	pefurazoate_CONF424_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210901
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_CONF424_water
O	-0.068137	-1.067026	1.216621
O	-1.683603	-0.420472	-1.853759
O	-1.575396	-0.391442	2.720397
O	0.049091	2.588695	-1.802506
N	-0.537024	1.505231	0.106467
N	1.716061	1.925343	-0.419966
N	3.686517	1.038905	0.008647
C	-0.271523	1.253926	1.520940
C	-0.870755	2.324507	2.427501
C	-1.938349	1.436584	-0.310406
C	-0.734298	-0.153173	1.890545
C	0.344721	2.037702	-0.763037
C	-0.365292	3.715097	2.077815
C	-2.322870	0.079803	-0.770282
C	-0.342358	-2.455298	1.475126
C	0.731456	-3.277785	0.802490
C	-3.238886	-0.811013	-0.322692
C	0.725618	-3.200808	-0.724484
C	2.640447	2.930032	-0.596278
C	2.411233	0.805866	-0.065935
C	-3.159296	-1.941120	-1.193253
C	-2.196459	-1.649113	-2.095510
C	3.840161	2.365879	-0.308294
C	1.868474	-3.963648	-1.312998
C	1.754063	-5.032091	-2.092805
H	0.806070	1.268879	1.685964
H	-1.961858	2.304786	2.407360
H	-0.582565	2.078730	3.450770
H	-2.122030	2.180993	-1.083708
H	-2.579805	1.709684	0.525981
H	-0.720900	4.440552	2.808467
H	0.725860	3.759669	2.079085
H	-0.714391	4.050939	1.100059
H	-1.334862	-2.700065	1.090456
H	-0.335066	-2.635191	2.550987
H	0.574940	-4.314383	1.109419
H	1.709754	-2.987697	1.197055
H	-3.891196	-0.680691	0.525671
H	0.790997	-2.156157	-1.044596
H	-0.222923	-3.585778	-1.106621
H	2.363020	3.931113	-0.878674
H	1.934539	-0.147203	0.095269
H	-3.737813	-2.848875	-1.144097
H	-1.786630	-2.187340	-2.934600
H	4.807096	2.841878	-0.309317
H	2.861647	-3.603871	-1.055811
H	2.625044	-5.547077	-2.477793
H	0.787630	-5.434433	-2.374952

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	1.438514
O1	C11	1.316462
O2	C14	1.353832
O2	C22	1.353153
O3	C11	1.205352
O4	C12	1.213048
N5	C10	1.463628
N5	C8	1.460951
N5	C12	1.347975
N6	C12	1.418061
N6	C19	1.376581
N6	C20	1.364489
N7	C23	1.372923
N7	C20	1.298545
C8	C11	1.526662
C8	C9	1.525476
C8	H26	1.090258
C9	C13	1.520366
C9	H27	1.091467
C9	H28	1.091118
C10	C14	1.483306
C10	H29	1.088981
C10	H30	1.088849
C13	H32	1.092063
C13	H33	1.091177
C13	H31	1.089309
C14	C17	1.353874
C15	C16	1.510629
C15	H34	1.092221
C15	H35	1.090822
C16	C18	1.528924
C16	H37	1.094029
C16	H36	1.092354
C17	C21	1.428759
C17	H38	1.078059
C18	C24	1.494789
C18	H39	1.094551
C18	H40	1.092685
C19	C23	1.356657
C19	H41	1.076511
C20	H42	1.077759
C21	C22	1.351440
C21	H43	1.077552
C22	H44	1.077831
C23	H45	1.077747
C24	C25	1.327689
C24	H46	1.087188
C25	H48	1.084195
C25	H47	1.082605

Solvation input


CPCM Dielectric	-0.04167587Eh
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	-1165.01626206	Eh
Nuclear Repulsion	2376.14907171	Eh
Electronic Energy	-3541.16533377	Eh
One Electron Energy	-6308.40679944	Eh
Two Electron Energy	2767.24146567	Eh
Potential Energy	-2325.05744196	Eh
Kinetic Energy	1160.04117990	Eh
Virial Ratio	2.00428871
Dispersion correction	-0.029563843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16306	-1.08886	-1.25192
y	-9.41266	8.93491	-0.47775
z	5.70005	-4.48163	1.21842
μ [Debye]			4.60347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01626206	Eh
Final Single Point Energy	-1165.0458259
CPCM Dielectric	-0.04167587	Eh
Nuclear Repulsion	2376.14907171	Eh
Dispersion correction	-0.029563843	Eh

Report data

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