pefurazoate_CONF237_gas

Title:	pefurazoate_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211248
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_CONF237_gas
O	0.229421	-0.975597	0.026770
O	-2.264348	-0.344266	-1.633698
O	-0.286186	-0.954226	2.205264
O	-0.146515	3.431375	-1.625179
N	-0.389441	1.682391	-0.186829
N	1.739216	2.428085	-0.872953
N	3.760840	1.550202	-0.984156
C	0.077952	1.139919	1.082470
C	-0.551403	1.828338	2.296707
C	-1.836277	1.696619	-0.400219
C	-0.046442	-0.380966	1.179159
C	0.332558	2.569836	-0.932667
C	-0.357422	3.336878	2.272793
C	-2.427878	0.339520	-0.483425
C	0.198770	-2.407450	-0.016839
C	1.487700	-3.026800	0.489952
C	-3.147222	-0.401798	0.394432
C	1.487414	-4.544333	0.289995
C	2.619988	3.481656	-0.978366
C	2.496696	1.285153	-0.899508
C	-3.438085	-1.632449	-0.264240
C	-2.874700	-1.532626	-1.490097
C	3.853002	2.916245	-1.023344
C	0.404372	-5.231178	1.060939
C	-0.542854	-5.994608	0.532739
H	1.151484	1.336779	1.148853
H	-1.610224	1.576816	2.387217
H	-0.080905	1.412627	3.187592
H	-2.032029	2.247951	-1.317927
H	-2.338021	2.247462	0.399281
H	-0.886587	3.818841	1.449509
H	-0.725332	3.783248	3.195977
H	0.698101	3.601754	2.183000
H	0.050527	-2.647582	-1.070282
H	-0.665734	-2.778342	0.534556
H	1.622178	-2.797125	1.549329
H	2.338854	-2.594618	-0.042610
H	-3.429599	-0.113468	1.393806
H	2.459101	-4.931152	0.610444
H	1.397363	-4.784547	-0.773489
H	2.286657	4.503842	-1.008163
H	2.053221	0.302713	-0.887142
H	-3.990423	-2.471324	0.124325
H	-2.838972	-2.199305	-2.335835
H	4.806674	3.414866	-1.085107
H	0.411711	-5.068840	2.135751
H	-1.298353	-6.467739	1.144889
H	-0.593255	-6.184888	-0.532873

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	1.432845
O1	C11	1.325778
O2	C14	1.348122
O2	C22	1.343633
O3	C11	1.199581
O4	C12	1.204713
N5	C10	1.462557
N5	C8	1.457344
N5	C12	1.365692
N6	C12	1.415043
N6	C19	1.377274
N6	C20	1.371413
N7	C23	1.369709
N7	C20	1.294402
C8	C9	1.531137
C8	C11	1.529024
C8	H26	1.093449
C9	C13	1.521149
C9	H27	1.092043
C9	H28	1.089890
C10	C14	1.482779
C10	H30	1.092875
C10	H29	1.088335
C13	H33	1.091948
C13	H31	1.090917
C13	H32	1.089437
C14	C17	1.355596
C15	C16	1.517159
C15	H34	1.090588
C15	H35	1.090396
C16	C18	1.530650
C16	H37	1.093100
C16	H36	1.092298
C17	C21	1.425816
C17	H38	1.077784
C18	C24	1.496359
C18	H40	1.093988
C18	H39	1.093843
C19	C23	1.357216
C19	H41	1.075575
C20	H42	1.077966
C21	C22	1.352809
C21	H43	1.076927
C22	H44	1.077502
C23	H45	1.077928
C24	C25	1.326295
C24	H46	1.087027
C25	H48	1.083640
C25	H47	1.081369

Total SCF energy

	Value	Units
Total Energy	-1164.99753308	Eh
Nuclear Repulsion	2346.04450461	Eh
Electronic Energy	-3511.04203769	Eh
One Electron Energy	-6248.21358653	Eh
Two Electron Energy	2737.17154884	Eh
Potential Energy	-2325.07316965	Eh
Kinetic Energy	1160.07563657	Eh
Virial Ratio	2.00424274
Dispersion correction	-0.028290121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37826	0.46793	-0.91033
y	-14.08788	13.47214	-0.61574
z	11.29816	-10.65593	0.64223
μ [Debye]			3.23547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99753308	Eh
Final Single Point Energy	-1165.0258232
Nuclear Repulsion	2346.04450461	Eh
Dispersion correction	-0.028290121	Eh

Report data

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