pefurazoate_CONF1632_water

Title:	pefurazoate_CONF1632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210941
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_CONF1632_water
O	0.212140	-2.070189	-0.953415
O	-2.105494	2.196650	1.488289
O	-0.724081	-1.947826	-2.980739
O	1.052177	0.615007	-2.138492
N	-0.431923	0.484795	-0.440930
N	1.467064	1.876220	-0.305458
N	3.300724	2.964535	0.254618
C	-1.306527	-0.316120	-1.293045
C	-2.033066	0.490163	-2.364859
C	-0.606100	0.335397	1.006843
C	-0.564293	-1.518306	-1.865326
C	0.690113	0.944555	-1.025818
C	-2.840413	1.643659	-1.792270
C	-1.904940	0.858174	1.492089
C	0.979512	-3.238287	-1.283998
C	1.306874	-3.967255	-0.001443
C	-3.012025	0.231031	1.956754
C	2.113945	-3.151803	1.008398
C	1.067502	2.928691	0.494074
C	2.824563	1.964771	-0.421637
C	-3.960952	1.255373	2.255604
C	-3.356131	2.424071	1.946235
C	2.210275	3.579639	0.821113
C	2.369141	-3.932939	2.257056
C	3.566726	-4.244343	2.738106
H	-2.074166	-0.731356	-0.631314
H	-1.333994	0.859247	-3.115657
H	-2.707468	-0.194421	-2.880946
H	0.226621	0.802235	1.530547
H	-0.561344	-0.726731	1.256304
H	-3.402891	2.133917	-2.586701
H	-3.559674	1.302986	-1.044932
H	-2.208227	2.401480	-1.330990
H	1.884645	-2.922076	-1.807193
H	0.411688	-3.889124	-1.948963
H	1.871011	-4.860110	-0.281464
H	0.379913	-4.320845	0.458051
H	-3.137570	-0.833909	2.070718
H	1.561717	-2.243895	1.270018
H	3.059184	-2.831202	0.562862
H	0.039059	3.143670	0.722991
H	3.401190	1.255966	-0.993917
H	-4.957956	1.133418	2.645752
H	-3.670399	3.453532	2.002797
H	2.307554	4.465059	1.428036
H	1.484879	-4.271283	2.791207
H	3.677504	-4.819725	3.648254
H	4.480822	-3.934228	2.244890

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	1.436175
O1	C11	1.318713
O2	C14	1.353423
O2	C22	1.351121
O3	C11	1.205888
O4	C12	1.215622
N5	C10	1.465846
N5	C8	1.460307
N5	C12	1.346268
N6	C12	1.410876
N6	C19	1.380796
N6	C20	1.365336
N7	C23	1.374172
N7	C20	1.297528
C8	C9	1.525364
C8	C11	1.524358
C8	H26	1.095253
C9	C13	1.519941
C9	H28	1.090788
C9	H27	1.090240
C10	C14	1.481805
C10	H30	1.091948
C10	H29	1.088865
C13	H32	1.091746
C13	H31	1.089888
C13	H33	1.089372
C14	C17	1.354570
C15	C16	1.511128
C15	H34	1.092240
C15	H35	1.090042
C16	C18	1.528432
C16	H37	1.093351
C16	H36	1.092636
C17	C21	1.427953
C17	H38	1.078354
C18	C24	1.494806
C18	H39	1.094394
C18	H40	1.093053
C19	C23	1.355219
C19	H41	1.075320
C20	H42	1.078150
C21	C22	1.351803
C21	H43	1.077546
C22	H44	1.077847
C23	H45	1.077862
C24	C25	1.327626
C24	H46	1.087066
C25	H48	1.083976
C25	H47	1.082454

Solvation input


CPCM Dielectric	-0.04495716Eh
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	-1165.01861010	Eh
Nuclear Repulsion	2312.02460437	Eh
Electronic Energy	-3477.04321447	Eh
One Electron Energy	-6179.95366528	Eh
Two Electron Energy	2702.91045081	Eh
Potential Energy	-2325.06094350	Eh
Kinetic Energy	1160.04233340	Eh
Virial Ratio	2.00428974
Dispersion correction	-0.026581579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86191	0.45242	-2.40949
y	-14.33247	13.36518	-0.96730
z	5.75478	-3.32268	2.43210
μ [Debye]			9.04266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0186101	Eh
Final Single Point Energy	-1165.04519168
CPCM Dielectric	-0.04495716	Eh
Nuclear Repulsion	2312.02460437	Eh
Dispersion correction	-0.026581579	Eh

Report data

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