pefurazoate_CONF617_octanol

Title:	pefurazoate_CONF617_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210998
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_CONF617_octanol
O	0.097311	-0.847278	0.807999
O	-1.860165	-0.673232	-1.623527
O	-0.956966	-0.368120	2.715293
O	0.178538	2.729411	-2.042318
N	-0.464348	1.651850	-0.146732
N	1.789964	2.231838	-0.535442
N	3.803188	1.543698	0.031409
C	-0.263087	1.439438	1.281803
C	-1.106241	2.377549	2.147290
C	-1.841661	1.541364	-0.633930
C	-0.444431	-0.022359	1.682349
C	0.439464	2.223502	-0.973279
C	-0.902342	3.838050	1.779099
C	-2.344791	0.147195	-0.666240
C	0.024197	-2.256643	1.074336
C	0.706843	-2.980080	-0.064769
C	-3.258794	-0.512805	0.085894
C	0.504384	-4.490762	0.051558
C	2.633601	3.306221	-0.708673
C	2.561317	1.191210	-0.100242
C	-3.336429	-1.835472	-0.446436
C	-2.462724	-1.870700	-1.478298
C	3.860393	2.863980	-0.333112
C	1.138868	-5.226693	-1.084531
C	2.093104	-6.141238	-0.963969
H	0.778007	1.669009	1.519315
H	-2.166002	2.117192	2.107986
H	-0.800118	2.222104	3.182239
H	-1.891529	1.982637	-1.627109
H	-2.506678	2.133754	-0.004819
H	0.152076	4.119291	1.822748
H	-1.269380	4.076496	0.779383
H	-1.438783	4.481514	2.476317
H	-1.024280	-2.553355	1.153757
H	0.513087	-2.477997	2.026244
H	1.775838	-2.751132	-0.066537
H	0.303388	-2.629547	-1.018270
H	-3.814371	-0.108174	0.916961
H	-0.570838	-4.702344	0.058100
H	0.902010	-4.854897	1.002640
H	2.285383	4.265002	-1.053257
H	2.160179	0.205611	0.071283
H	-3.958523	-2.646309	-0.103846
H	-2.187545	-2.641731	-2.180285
H	4.782111	3.423272	-0.303712
H	0.778265	-4.969035	-2.077537
H	2.515093	-6.635895	-1.829845
H	2.489578	-6.432477	0.002439

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	1.436172
O1	C11	1.318508
O2	C14	1.350689
O2	C22	1.348369
O3	C11	1.203834
O4	C12	1.211144
N5	C10	1.465114
N5	C8	1.458197
N5	C12	1.351607
N6	C12	1.419726
N6	C19	1.376964
N6	C20	1.366489
N7	C23	1.370873
N7	C20	1.297622
C8	C9	1.529715
C8	C11	1.526490
C8	H26	1.092242
C9	C13	1.519935
C9	H27	1.091982
C9	H28	1.090410
C10	C14	1.482529
C10	H30	1.090392
C10	H29	1.087940
C13	H31	1.092153
C13	H32	1.091332
C13	H33	1.089921
C14	C17	1.355252
C15	C16	1.512259
C15	H35	1.092767
C15	H34	1.092543
C16	C18	1.528621
C16	H36	1.093239
C16	H37	1.093075
C17	C21	1.427883
C17	H38	1.078455
C18	C24	1.494946
C18	H39	1.095861
C18	H40	1.093278
C19	C23	1.357071
C19	H41	1.076687
C20	H42	1.077839
C21	C22	1.352531
C21	H43	1.077880
C22	H44	1.078424
C23	H45	1.078534
C24	C25	1.327213
C24	H46	1.087420
C25	H48	1.084415
C25	H47	1.082821

Solvation input


CPCM Dielectric	-0.03615584Eh
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	-1165.02586831	Eh
Nuclear Repulsion	2341.43282891	Eh
Electronic Energy	-3506.45869722	Eh
One Electron Energy	-6238.70222515	Eh
Two Electron Energy	2732.24352793	Eh
Potential Energy	-2325.05998444	Eh
Kinetic Energy	1160.03411613	Eh
Virial Ratio	2.00430311
Dispersion correction	-0.028347316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37828	0.71531	-1.66297
y	-11.85997	11.48853	-0.37144
z	6.21747	-5.47668	0.74079
μ [Debye]			4.72269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02586831	Eh
Final Single Point Energy	-1165.05421562
CPCM Dielectric	-0.03615584	Eh
Nuclear Repulsion	2341.43282891	Eh
Dispersion correction	-0.028347316	Eh

Report data

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