pefurazoate_CONF93_water

Title:	pefurazoate_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210856
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_CONF93_water
O	0.399369	-0.816050	0.918195
O	-3.350719	0.049244	0.134967
O	-1.266519	-0.551370	2.382661
O	0.658959	0.856811	-2.116516
N	-0.362758	1.583772	-0.213718
N	1.975970	1.559517	-0.414897
N	3.632893	2.633262	0.561887
C	-0.349758	1.385705	1.239509
C	-1.358407	2.251606	1.980093
C	-1.670547	1.493440	-0.868106
C	-0.493458	-0.101031	1.575264
C	0.710714	1.284690	-0.983827
C	-1.157280	3.737995	1.734416
C	-2.321555	0.160436	-0.742762
C	0.457885	-2.231939	1.164143
C	1.610371	-2.797063	0.365332
C	-2.082771	-1.046104	-1.314357
C	1.425482	-2.778613	-1.154536
C	3.097726	0.781313	-0.588220
C	2.365424	2.666443	0.280790
C	-3.018064	-1.958593	-0.742071
C	-3.757681	-1.236342	0.131020
C	4.098100	1.453465	0.033550
C	0.407038	-3.761975	-1.637825
C	0.636213	-4.705933	-2.543567
H	0.634474	1.661105	1.621926
H	-2.384232	1.962593	1.749104
H	-1.224906	2.049209	3.043215
H	-1.542029	1.751684	-1.915932
H	-2.317135	2.262381	-0.447430
H	-1.323016	4.021501	0.694421
H	-1.856522	4.313920	2.339728
H	-0.150769	4.056756	2.010230
H	-0.497415	-2.686206	0.892677
H	0.619625	-2.405159	2.229165
H	1.761043	-3.826020	0.700372
H	2.521998	-2.256192	0.632512
H	-1.329137	-1.259701	-2.054885
H	2.385309	-2.989217	-1.631246
H	1.138249	-1.773652	-1.479015
H	3.081313	-0.158940	-1.111946
H	1.689865	3.475848	0.509852
H	-3.127733	-3.009363	-0.956803
H	-4.579143	-1.486133	0.782929
H	5.128669	1.153545	0.131459
H	-0.588826	-3.690721	-1.207663
H	-0.140980	-5.392829	-2.853480
H	1.608470	-4.830750	-3.007207

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	1.438282
O1	C11	1.319141
O2	C14	1.357185
O2	C22	1.348468
O3	C11	1.205122
O4	C12	1.211917
N5	C8	1.466720
N5	C10	1.465161
N5	C12	1.354570
N6	C12	1.414243
N6	C19	1.376219
N6	C20	1.364163
N7	C23	1.373855
N7	C20	1.298689
C8	C11	1.530936
C8	C9	1.521717
C8	H26	1.091238
C9	C13	1.519922
C9	H27	1.090505
C9	H28	1.090420
C10	C14	1.488765
C10	H30	1.089181
C10	H29	1.086805
C13	H33	1.091213
C13	H31	1.090612
C13	H32	1.089510
C14	C17	1.356273
C15	C16	1.511849
C15	H34	1.092085
C15	H35	1.091071
C16	C18	1.531184
C16	H37	1.093156
C16	H36	1.092569
C17	C21	1.426506
C17	H38	1.077947
C18	C24	1.495927
C18	H40	1.094411
C18	H39	1.092188
C19	C23	1.356147
C19	H41	1.076399
C20	H42	1.078882
C21	C22	1.353133
C21	H43	1.078079
C22	H44	1.078045
C23	H45	1.077780
C24	C25	1.328136
C24	H46	1.087135
C25	H48	1.084355
C25	H47	1.082544

Solvation input


CPCM Dielectric	-0.04006277Eh
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	-1165.01492509	Eh
Nuclear Repulsion	2421.43681653	Eh
Electronic Energy	-3586.45174162	Eh
One Electron Energy	-6399.14189553	Eh
Two Electron Energy	2812.69015390	Eh
Potential Energy	-2325.03832508	Eh
Kinetic Energy	1160.02339999	Eh
Virial Ratio	2.00430295
Dispersion correction	-0.031706940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43747	-0.39178	-0.82925
y	-8.44090	7.83720	-0.60370
z	0.90200	-0.50019	0.40181
μ [Debye]			2.80008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01492509	Eh
Final Single Point Energy	-1165.04663203
CPCM Dielectric	-0.04006277	Eh
Nuclear Repulsion	2421.43681653	Eh
Dispersion correction	-0.031706940	Eh

Report data

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