pefurazoate_CONF879_water

Title:	pefurazoate_CONF879_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210860
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_CONF879_water
O	-0.390666	-1.237873	1.445032
O	-2.470247	-0.090343	-1.875966
O	0.070791	-0.971542	-0.724994
O	-0.296821	3.792488	-1.437503
N	-0.499502	1.775575	-0.403919
N	1.599385	2.629216	-1.030112
N	3.708485	3.266369	-1.058891
C	0.029438	0.969383	0.694295
C	-0.499097	1.424490	2.056272
C	-1.962242	1.850450	-0.510671
C	-0.121441	-0.515960	0.375355
C	0.196901	2.788438	-0.966363
C	-0.248705	2.906553	2.293465
C	-2.578275	0.512413	-0.666830
C	-0.516460	-2.662440	1.299639
C	0.827345	-3.359895	1.353062
C	-3.241032	-0.300389	0.192176
C	0.644517	-4.876804	1.295546
C	2.340995	1.504174	-1.328313
C	2.482777	3.659565	-0.890190
C	-3.546471	-1.491428	-0.532310
C	-3.047570	-1.306673	-1.775894
C	3.629863	1.924364	-1.344269
C	1.954415	-5.595937	1.324825
C	2.325851	-6.461018	2.260922
H	1.112031	1.114631	0.732436
H	-1.559773	1.196562	2.175476
H	0.025145	0.851455	2.820880
H	-2.210425	2.475761	-1.366212
H	-2.391949	2.337837	0.367030
H	-0.476818	3.165379	3.326947
H	0.796413	3.171724	2.117213
H	-0.866326	3.547319	1.662500
H	-1.054017	-2.897520	0.379205
H	-1.140926	-2.967405	2.138662
H	1.344774	-3.087493	2.276053
H	1.456387	-3.036192	0.520442
H	-3.477064	-0.083710	1.221812
H	0.113787	-5.135359	0.373082
H	0.016929	-5.210959	2.125983
H	1.895398	0.546753	-1.536218
H	2.166424	4.660717	-0.644638
H	-4.062909	-2.365585	-0.171316
H	-3.039193	-1.920528	-2.662179
H	4.507676	1.334972	-1.553644
H	2.639682	-5.369420	0.512075
H	3.291685	-6.948891	2.231235
H	1.677064	-6.716599	3.091111

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	1.437482
O1	C11	1.318275
O2	C14	1.355358
O2	C22	1.350102
O3	C11	1.206348
O4	C12	1.214023
N5	C10	1.468540
N5	C8	1.461437
N5	C12	1.351744
N6	C12	1.412932
N6	C19	1.380083
N6	C20	1.364397
N7	C23	1.374263
N7	C20	1.298239
C8	C9	1.530181
C8	C11	1.526673
C8	H26	1.092959
C9	C13	1.521666
C9	H27	1.091419
C9	H28	1.089873
C10	C14	1.481292
C10	H30	1.092041
C10	H29	1.088374
C13	H32	1.092544
C13	H33	1.090942
C13	H31	1.089546
C14	C17	1.355649
C15	C16	1.514962
C15	H34	1.091526
C15	H35	1.089459
C16	C18	1.528969
C16	H36	1.092634
C16	H37	1.092581
C17	C21	1.427146
C17	H38	1.078337
C18	C24	1.494604
C18	H39	1.095201
C18	H40	1.093230
C19	C23	1.355727
C19	H41	1.076307
C20	H42	1.078277
C21	C22	1.352604
C21	H43	1.077578
C22	H44	1.078142
C23	H45	1.077857
C24	C25	1.327632
C24	H46	1.086951
C25	H48	1.084186
C25	H47	1.082468

Solvation input


CPCM Dielectric	-0.04336484Eh
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	-1165.01676650	Eh
Nuclear Repulsion	2308.12167537	Eh
Electronic Energy	-3473.13844187	Eh
One Electron Energy	-6172.49837678	Eh
Two Electron Energy	2699.35993492	Eh
Potential Energy	-2325.03400342	Eh
Kinetic Energy	1160.01723692	Eh
Virial Ratio	2.00430988
Dispersion correction	-0.027215003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52406	-2.41552	-1.89146
y	-20.03820	17.64551	-2.39269
z	18.49521	-15.98161	2.51360
μ [Debye]			10.04598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0167665	Eh
Final Single Point Energy	-1165.0439815
CPCM Dielectric	-0.04336484	Eh
Nuclear Repulsion	2308.12167537	Eh
Dispersion correction	-0.027215003	Eh

Report data

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