pefurazoate_CONF237_octanol

Title:	pefurazoate_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211040
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_octanol
O	0.227949	-0.969787	0.004283
O	-2.243683	-0.369028	-1.592345
O	-0.289048	-0.968055	2.178525
O	-0.114373	3.273351	-1.791242
N	-0.393366	1.683207	-0.190129
N	1.752171	2.384887	-0.873531
N	3.798485	1.575303	-0.952899
C	0.082234	1.135620	1.075931
C	-0.545038	1.820747	2.291677
C	-1.845771	1.699656	-0.390497
C	-0.045266	-0.383619	1.154887
C	0.341804	2.486399	-0.991447
C	-0.360774	3.329086	2.267198
C	-2.439260	0.344217	-0.460890
C	0.210033	-2.406571	-0.055474
C	1.499129	-3.018491	0.456948
C	-3.194202	-0.370798	0.408055
C	1.496716	-4.538546	0.274318
C	2.599045	3.468971	-0.935835
C	2.538867	1.267960	-0.901641
C	-3.476687	-1.614265	-0.233555
C	-2.870091	-1.552609	-1.440868
C	3.850742	2.945548	-0.962485
C	0.420646	-5.215343	1.063032
C	-0.563658	-5.940383	0.545418
H	1.155804	1.326298	1.146127
H	-1.601866	1.565544	2.393026
H	-0.054918	1.416567	3.177498
H	-2.058101	2.247052	-1.306442
H	-2.331405	2.252036	0.415678
H	-0.903019	3.812084	1.452549
H	-0.727658	3.767396	3.195421
H	0.692328	3.603118	2.174066
H	0.074942	-2.635598	-1.112545
H	-0.658924	-2.786704	0.482489
H	1.644326	-2.777767	1.512664
H	2.347300	-2.597602	-0.088657
H	-3.512736	-0.052305	1.388015
H	2.471167	-4.917627	0.595294
H	1.398981	-4.788246	-0.786066
H	2.241304	4.484407	-0.932663
H	2.125751	0.272383	-0.914752
H	-4.050715	-2.439376	0.155433
H	-2.805334	-2.243472	-2.266430
H	4.787417	3.479678	-0.986848
H	0.464334	-5.080382	2.141296
H	-1.315753	-6.404467	1.171114
H	-0.654224	-6.102610	-0.523108

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	1.438138
O1	C11	1.319897
O2	C14	1.351725
O2	C22	1.347663
O3	C11	1.203673
O4	C12	1.211224
N5	C10	1.466253
N5	C8	1.459094
N5	C12	1.351926
N6	C12	1.418924
N6	C19	1.377068
N6	C20	1.366458
N7	C23	1.371275
N7	C20	1.297584
C8	C9	1.530002
C8	C11	1.526623
C8	H26	1.092629
C9	C13	1.519750
C9	H27	1.091918
C9	H28	1.090072
C10	C14	1.481350
C10	H30	1.091275
C10	H29	1.087971
C13	H33	1.092150
C13	H31	1.091316
C13	H32	1.090100
C14	C17	1.355083
C15	C16	1.516176
C15	H35	1.090409
C15	H34	1.090001
C16	C18	1.530989
C16	H37	1.092807
C16	H36	1.092505
C17	C21	1.427470
C17	H38	1.078528
C18	C24	1.496012
C18	H40	1.093763
C18	H39	1.093747
C19	C23	1.356992
C19	H41	1.076615
C20	H42	1.077966
C21	C22	1.352540
C21	H43	1.077788
C22	H44	1.078442
C23	H45	1.078540
C24	C25	1.327577
C24	H46	1.087555
C25	H48	1.084559
C25	H47	1.082828

Solvation input


CPCM Dielectric	-0.03458963Eh
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	-1165.02447277	Eh
Nuclear Repulsion	2348.20423554	Eh
Electronic Energy	-3513.22870830	Eh
One Electron Energy	-6252.66163157	Eh
Two Electron Energy	2739.43292326	Eh
Potential Energy	-2325.05702980	Eh
Kinetic Energy	1160.03255703	Eh
Virial Ratio	2.00430325
Dispersion correction	-0.028379712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48876	0.30533	-1.18343
y	-13.72763	13.10758	-0.62005
z	11.48582	-10.53241	0.95341
μ [Debye]			4.17193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02447277	Eh
Final Single Point Energy	-1165.05285248
CPCM Dielectric	-0.03458963	Eh
Nuclear Repulsion	2348.20423554	Eh
Dispersion correction	-0.028379712	Eh

Report data

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