pefurazoate_CONF94_water

Title:	pefurazoate_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210855
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_CONF94_water
O	-0.295337	-1.345798	0.436208
O	-2.834950	0.022213	-0.428611
O	-1.717803	-1.552833	2.149777
O	1.990243	1.330304	1.342011
N	-0.147471	1.235042	0.563575
N	1.650150	1.634178	-0.878931
N	2.113764	1.232677	-2.994227
C	-0.629175	0.564282	1.763256
C	-1.726987	1.314925	2.507100
C	-1.131316	1.751415	-0.391024
C	-0.975575	-0.890808	1.466756
C	1.184815	1.395811	0.436194
C	-1.275825	2.706287	2.922139
C	-1.916547	0.728893	-1.130263
C	-0.368971	-2.736650	0.093525
C	0.859389	-3.073786	-0.721763
C	-1.938830	0.338936	-2.427287
C	2.177336	-2.719401	-0.022133
C	2.635193	2.526299	-1.234100
C	1.389173	0.870846	-1.978925
C	-2.926375	-0.688364	-2.524781
C	-3.430295	-0.841752	-1.280244
C	2.885764	2.275628	-2.544106
C	2.238445	-3.233550	1.381034
C	2.270002	-2.467503	2.465510
H	0.217065	0.504539	2.453938
H	-2.649572	1.363784	1.926521
H	-1.964047	0.735604	3.399312
H	-0.634915	2.396584	-1.110379
H	-1.812194	2.407010	0.156451
H	-0.370613	2.660437	3.529395
H	-1.064066	3.351774	2.068483
H	-2.048029	3.196742	3.513610
H	-1.282087	-2.914663	-0.478875
H	-0.412587	-3.342733	0.999372
H	0.820873	-2.574964	-1.693447
H	0.818632	-4.146002	-0.926786
H	-1.328999	0.733133	-3.224764
H	2.330359	-1.637508	-0.028142
H	2.995497	-3.148881	-0.606326
H	3.029882	3.255605	-0.547620
H	0.694489	0.046626	-1.957469
H	-3.217047	-1.234262	-3.407192
H	-4.189858	-1.484342	-0.865649
H	3.578158	2.789113	-3.191045
H	2.224665	-4.314354	1.497642
H	2.293034	-2.892786	3.460835
H	2.277921	-1.385078	2.398743

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	1.434337
O1	C11	1.315967
O2	C14	1.354687
O2	C22	1.351351
O3	C11	1.206523
O4	C12	1.213882
N5	C10	1.464872
N5	C8	1.456431
N5	C12	1.347983
N6	C12	1.415242
N6	C19	1.375622
N6	C20	1.364101
N7	C23	1.373441
N7	C20	1.298766
C8	C11	1.524858
C8	C9	1.523798
C8	H26	1.093953
C9	C13	1.520425
C9	H27	1.091156
C9	H28	1.089886
C10	C14	1.486140
C10	H30	1.092304
C10	H29	1.086337
C13	H31	1.090995
C13	H32	1.090974
C13	H33	1.089350
C14	C17	1.354561
C15	C16	1.512357
C15	H34	1.092296
C15	H35	1.090779
C16	C18	1.533641
C16	H36	1.092921
C16	H37	1.092402
C17	C21	1.428319
C17	H38	1.078543
C18	C24	1.495647
C18	H40	1.093216
C18	H39	1.092678
C19	C23	1.357106
C19	H41	1.076532
C20	H42	1.078140
C21	C22	1.351420
C21	H43	1.077564
C22	H44	1.077844
C23	H45	1.077778
C24	C25	1.328124
C24	H46	1.087164
C25	H48	1.084511
C25	H47	1.082621

Solvation input


CPCM Dielectric	-0.04032545Eh
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	-1165.01384451	Eh
Nuclear Repulsion	2432.80861697	Eh
Electronic Energy	-3597.82246149	Eh
One Electron Energy	-6422.23160192	Eh
Two Electron Energy	2824.40914043	Eh
Potential Energy	-2325.06478523	Eh
Kinetic Energy	1160.05094072	Eh
Virial Ratio	2.00427818
Dispersion correction	-0.031461544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44850	-1.79202	-1.34351
y	-5.34130	5.75139	0.41008
z	6.79349	-7.53445	-0.74096
μ [Debye]			4.03675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01384451	Eh
Final Single Point Energy	-1165.04530605
CPCM Dielectric	-0.04032545	Eh
Nuclear Repulsion	2432.80861697	Eh
Dispersion correction	-0.031461544	Eh

Report data

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