pefurazoate_CONF803_water

Title:	pefurazoate_CONF803_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210865
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_CONF803_water
O	0.709066	-1.715217	0.450216
O	-2.503292	0.051672	-1.450948
O	0.325489	-0.789271	-1.541035
O	-0.435748	3.861155	-0.650433
N	-0.173054	1.647180	-0.203428
N	1.518397	2.902241	-1.257152
N	3.418245	3.837043	-1.869674
C	0.739491	0.648509	0.348082
C	0.695956	0.600976	1.877686
C	-1.575558	1.547245	0.218277
C	0.538707	-0.692268	-0.356678
C	0.232669	2.847453	-0.672714
C	0.959599	1.961304	2.504227
C	-2.180610	0.246307	-0.149331
C	0.555141	-3.041389	-0.082338
C	0.602852	-4.013950	1.072545
C	-2.488317	-0.860946	0.569202
C	-0.542927	-3.839446	2.069986
C	2.150202	1.994862	-2.083945
C	2.329889	3.996761	-1.180669
C	-3.024418	-1.806741	-0.355757
C	-3.000455	-1.198522	-1.563412
C	3.310769	2.594293	-2.446092
C	-0.464429	-4.835524	3.181638
C	-1.387023	-5.751754	3.450483
H	1.760517	0.936969	0.085626
H	-0.248824	0.191071	2.239364
H	1.470877	-0.091433	2.205483
H	-2.131344	2.359223	-0.245914
H	-1.666349	1.686113	1.297002
H	0.178076	2.690852	2.286681
H	1.014406	1.868524	3.588484
H	1.909620	2.379493	2.166542
H	1.360143	-3.242907	-0.791808
H	-0.396241	-3.113130	-0.614030
H	1.566645	-3.937107	1.583381
H	0.561478	-5.017204	0.641818
H	-2.347446	-0.991544	1.630303
H	-1.501825	-3.933060	1.552306
H	-0.506492	-2.830915	2.493066
H	1.711603	1.054039	-2.367303
H	2.077087	4.860432	-0.586848
H	-3.377455	-2.803209	-0.146697
H	-3.305132	-1.510959	-2.549175
H	4.073073	2.201933	-3.099350
H	0.431255	-4.793175	3.796229
H	-1.269919	-6.451963	4.267684
H	-2.296546	-5.833878	2.866035

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	1.437372
O1	C11	1.313973
O2	C14	1.355069
O2	C22	1.350113
O3	C11	1.207300
O4	C12	1.214442
N5	C10	1.467937
N5	C8	1.460906
N5	C12	1.351109
N6	C12	1.413388
N6	C19	1.380616
N6	C20	1.364677
N7	C23	1.374131
N7	C20	1.297982
C8	C9	1.530961
C8	C11	1.527967
C8	H26	1.092971
C9	C13	1.520708
C9	H27	1.091532
C9	H28	1.089671
C10	C14	1.481102
C10	H30	1.091410
C10	H29	1.087970
C13	H33	1.091537
C13	H31	1.091029
C13	H32	1.089599
C14	C17	1.355353
C15	C16	1.510598
C15	H35	1.092232
C15	H34	1.091781
C16	C18	1.529101
C16	H36	1.093506
C16	H37	1.092591
C17	C21	1.427404
C17	H38	1.078349
C18	C24	1.494692
C18	H40	1.094285
C18	H39	1.093728
C19	C23	1.355501
C19	H41	1.076015
C20	H42	1.078174
C21	C22	1.352381
C21	H43	1.077632
C22	H44	1.078042
C23	H45	1.077868
C24	C25	1.327756
C24	H46	1.087090
C25	H48	1.084231
C25	H47	1.082508

Solvation input


CPCM Dielectric	-0.04380495Eh
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	-1165.01784599	Eh
Nuclear Repulsion	2331.27670401	Eh
Electronic Energy	-3496.29454999	Eh
One Electron Energy	-6218.50135510	Eh
Two Electron Energy	2722.20680510	Eh
Potential Energy	-2325.03905719	Eh
Kinetic Energy	1160.02121121	Eh
Virial Ratio	2.00430737
Dispersion correction	-0.028524066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17196	0.59999	-0.57196
y	-22.76027	19.51550	-3.24477
z	20.75172	-18.50754	2.24419
μ [Debye]			10.13283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01784599	Eh
Final Single Point Energy	-1165.04637005
CPCM Dielectric	-0.04380495	Eh
Nuclear Repulsion	2331.27670401	Eh
Dispersion correction	-0.028524066	Eh

Report data

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