pefurazoate_CONF361_water

Title:	pefurazoate_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210909
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_CONF361_water
O	-0.161492	-1.295209	1.139365
O	-1.826168	-0.462828	-1.866532
O	-1.542746	-0.545351	2.728487
O	0.205581	2.275420	-1.844482
N	-0.437008	1.319282	0.109640
N	1.840045	1.637708	-0.414556
N	3.940192	2.279510	-0.232612
C	-0.168998	1.027164	1.514643
C	-0.672268	2.121187	2.451104
C	-1.847040	1.376263	-0.281679
C	-0.722608	-0.351264	1.866122
C	0.473176	1.763193	-0.777017
C	-0.099835	3.484155	2.096319
C	-2.368766	0.067862	-0.745469
C	-0.552917	-2.661637	1.372669
C	0.452684	-3.595818	0.742224
C	-3.334179	-0.752406	-0.267748
C	0.484831	-3.652840	-0.788404
C	2.544398	0.540562	0.035335
C	2.740358	2.649242	-0.567124
C	-3.387661	-1.870671	-1.156076
C	-2.446270	-1.643279	-2.098572
C	3.830647	0.961527	0.133239
C	1.098195	-2.459742	-1.450814
C	2.289430	-2.456714	-2.038544
H	0.909133	0.961601	1.661734
H	-1.762254	2.165620	2.473140
H	-0.359866	1.847600	3.460142
H	-1.979120	2.143755	-1.042873
H	-2.441971	1.697349	0.572174
H	-0.465539	3.852323	1.136637
H	-0.384978	4.218944	2.848595
H	0.991358	3.467475	2.056604
H	-1.552947	-2.815717	0.959272
H	-0.596807	-2.846197	2.446802
H	0.191159	-4.591690	1.108268
H	1.451033	-3.382750	1.133505
H	-3.934774	-0.584897	0.611745
H	-0.536576	-3.794631	-1.156165
H	1.046202	-4.544319	-1.076759
H	2.093656	-0.420809	0.209577
H	2.450590	3.631462	-0.905055
H	-4.036327	-2.728725	-1.091746
H	-2.121643	-2.197877	-2.963975
H	4.684992	0.381450	0.442113
H	0.523808	-1.539984	-1.443127
H	2.692885	-1.561350	-2.494155
H	2.907724	-3.346227	-2.085475

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	1.440406
O1	C11	1.316837
O2	C14	1.353819
O2	C22	1.353452
O3	C11	1.205807
O4	C12	1.213864
N5	C10	1.464434
N5	C8	1.459862
N5	C12	1.345976
N6	C12	1.419667
N6	C19	1.379219
N6	C20	1.362733
N7	C23	1.372198
N7	C20	1.299308
C8	C11	1.526462
C8	C9	1.525492
C8	H26	1.090092
C9	C13	1.520274
C9	H28	1.091147
C9	H27	1.091114
C10	C14	1.482974
C10	H30	1.089084
C10	H29	1.088993
C13	H33	1.092043
C13	H31	1.090998
C13	H32	1.089560
C14	C17	1.353913
C15	C16	1.510427
C15	H34	1.093022
C15	H35	1.090757
C16	C18	1.532027
C16	H37	1.093252
C16	H36	1.092769
C17	C21	1.429162
C17	H38	1.078092
C18	C24	1.496157
C18	H39	1.094817
C18	H40	1.092255
C19	C23	1.356920
C19	H41	1.075994
C20	H42	1.078387
C21	C22	1.351378
C21	H43	1.077573
C22	H44	1.077907
C23	H45	1.077867
C24	C25	1.328336
C24	H46	1.084405
C25	H48	1.084308
C25	H47	1.082605

Solvation input


CPCM Dielectric	-0.04184057Eh
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	-1165.01457226	Eh
Nuclear Repulsion	2424.58372113	Eh
Electronic Energy	-3589.59829339	Eh
One Electron Energy	-6405.30330869	Eh
Two Electron Energy	2815.70501529	Eh
Potential Energy	-2325.06086513	Eh
Kinetic Energy	1160.04629286	Eh
Virial Ratio	2.00428283
Dispersion correction	-0.032140645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30826	-1.26417	-1.57243
y	-9.17457	7.25876	-1.91581
z	6.28703	-4.82246	1.46457
μ [Debye]			7.31747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01457226	Eh
Final Single Point Energy	-1165.04671291
CPCM Dielectric	-0.04184057	Eh
Nuclear Repulsion	2424.58372113	Eh
Dispersion correction	-0.032140645	Eh

Report data

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