pefurazoate_CONF25_octanol

Title:	pefurazoate_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211036
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_CONF25_octanol
O	-0.270422	-1.378019	-0.278482
O	-2.458130	0.164919	-1.883460
O	-1.040671	-1.595566	1.814717
O	0.011385	3.185301	-1.240406
N	-0.486553	1.377665	0.049178
N	1.713125	1.804866	-0.669712
N	3.543221	0.662147	-1.104525
C	-0.062126	0.495898	1.131593
C	-0.424493	1.038564	2.513400
C	-1.921606	1.649128	-0.043992
C	-0.542518	-0.941146	0.937771
C	0.345829	2.184655	-0.646737
C	0.088031	2.452927	2.731114
C	-2.680965	0.501130	-0.594434
C	-0.503343	-2.753827	-0.619372
C	0.792677	-3.534815	-0.687747
C	-3.605655	-0.328368	-0.054440
C	1.554826	-3.687642	0.630352
C	2.762116	2.686322	-0.538929
C	2.248871	0.601593	-1.028834
C	-3.974350	-1.242874	-1.086667
C	-3.241264	-0.894753	-2.168690
C	3.877730	1.954061	-0.789686
C	2.303248	-2.465999	1.064113
C	2.253456	-1.920377	2.274470
H	1.026981	0.424538	1.104913
H	-1.500293	0.991683	2.694205
H	0.029879	0.374062	3.250263
H	-2.068127	2.535814	-0.657834
H	-2.322612	1.890308	0.940933
H	-0.406569	3.183764	2.089075
H	-0.088677	2.764432	3.760488
H	1.163440	2.525185	2.552388
H	-0.976538	-2.737147	-1.600556
H	-1.202661	-3.209163	0.082026
H	1.447731	-3.101366	-1.449749
H	0.521889	-4.527485	-1.056674
H	-3.977489	-0.296972	0.957299
H	2.287384	-4.489202	0.487496
H	0.882234	-4.025821	1.423136
H	2.619678	3.717662	-0.264313
H	1.635765	-0.258444	-1.242502
H	-4.686773	-2.049506	-1.026122
H	-3.177974	-1.288788	-3.170563
H	4.903819	2.284925	-0.760891
H	2.965435	-2.027743	0.320621
H	2.859562	-1.059966	2.530982
H	1.619550	-2.318225	3.058572

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	1.436421
O1	C11	1.320669
O2	C14	1.350660
O2	C22	1.348169
O3	C11	1.202271
O4	C12	1.210615
N5	C10	1.463472
N5	C8	1.459203
N5	C12	1.352180
N6	C12	1.419248
N6	C19	1.376391
N6	C20	1.365232
N7	C23	1.371153
N7	C20	1.297975
C8	C9	1.528132
C8	C11	1.527560
C8	H26	1.091768
C9	C13	1.520034
C9	H27	1.091895
C9	H28	1.091322
C10	C14	1.482401
C10	H30	1.090436
C10	H29	1.088339
C13	H33	1.092551
C13	H31	1.091314
C13	H32	1.089895
C14	C17	1.354515
C15	C16	1.514690
C15	H35	1.090108
C15	H34	1.089456
C16	C18	1.530233
C16	H36	1.094359
C16	H37	1.093081
C17	C21	1.427498
C17	H38	1.078361
C18	C24	1.496895
C18	H39	1.095239
C18	H40	1.093276
C19	C23	1.357822
C19	H41	1.076738
C20	H42	1.077598
C21	C22	1.352545
C21	H43	1.077900
C22	H44	1.078433
C23	H45	1.078498
C24	C25	1.328588
C24	H46	1.087814
C25	H48	1.083945
C25	H47	1.083268

Solvation input


CPCM Dielectric	-0.03231437Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02271153	Eh
Nuclear Repulsion	2428.86119170	Eh
Electronic Energy	-3593.88390323	Eh
One Electron Energy	-6414.47789451	Eh
Two Electron Energy	2820.59399128	Eh
Potential Energy	-2325.06688912	Eh
Kinetic Energy	1160.04417759	Eh
Virial Ratio	2.00429168
Dispersion correction	-0.032118580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21181	-4.45420	-1.24239
y	-9.92050	8.94697	-0.97353
z	13.06779	-12.33213	0.73566
μ [Debye]			4.42629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02271153	Eh
Final Single Point Energy	-1165.05483011
CPCM Dielectric	-0.03231437	Eh
Nuclear Repulsion	2428.8611917	Eh
Dispersion correction	-0.032118580	Eh

Report data

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