pefurazoate_CONF845_octanol

Title:	pefurazoate_CONF845_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210979
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_CONF845_octanol
O	0.623353	-1.767996	0.358593
O	-2.515442	0.216540	-1.500826
O	0.275794	-0.712329	-1.573709
O	-0.500193	3.816945	-0.646126
N	-0.204203	1.636299	-0.084020
N	1.499224	2.880966	-1.137702
N	3.240366	2.514244	-2.435377
C	0.701082	0.600587	0.399555
C	0.671380	0.462255	1.923956
C	-1.606339	1.518591	0.327730
C	0.479722	-0.693697	-0.385477
C	0.187168	2.819931	-0.603280
C	0.960135	1.780490	2.624598
C	-2.239770	0.279364	-0.180357
C	0.478221	-3.053402	-0.266856
C	0.546887	-4.106985	0.813433
C	-2.605943	-0.879428	0.421286
C	-0.589468	-4.019158	1.832996
C	2.311789	3.987153	-1.023656
C	2.109373	2.032626	-2.019402
C	-3.131541	-1.716940	-0.608053
C	-3.041775	-0.997373	-1.750242
C	3.383965	3.728226	-1.813636
C	-0.533656	-5.137454	2.823669
C	-0.376590	-4.987445	4.133296
H	1.722255	0.897863	0.148473
H	-0.274965	0.044302	2.272483
H	1.439754	-0.259717	2.201453
H	-2.143614	2.393653	-0.032247
H	-1.684808	1.534140	1.416083
H	1.910983	2.206740	2.297493
H	0.185001	2.529946	2.457380
H	1.027865	1.626843	3.701783
H	1.278483	-3.194323	-0.997008
H	-0.476856	-3.097161	-0.796301
H	1.513817	-4.057962	1.321565
H	0.513463	-5.076601	0.308769
H	-2.511475	-1.111727	1.470006
H	-1.544497	-4.059607	1.296977
H	-0.559537	-3.061058	2.356280
H	2.067647	4.821904	-0.389274
H	1.657831	1.104874	-2.333096
H	-3.522676	-2.716359	-0.508418
H	-3.314603	-1.205893	-2.772415
H	4.252983	4.347844	-1.968665
H	-0.619070	-6.141942	2.416269
H	-0.332654	-5.839383	4.800140
H	-0.281974	-4.008608	4.590378

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	1.436843
O1	C11	1.314682
O2	C14	1.350400
O2	C22	1.346410
O3	C11	1.205748
O4	C12	1.211750
N5	C10	1.466076
N5	C8	1.458110
N5	C12	1.350477
N6	C12	1.418035
N6	C19	1.377286
N6	C20	1.367244
N7	C23	1.371472
N7	C20	1.297743
C8	C9	1.530953
C8	C11	1.529852
C8	H26	1.092799
C9	C13	1.520534
C9	H27	1.091661
C9	H28	1.090251
C10	C14	1.481577
C10	H30	1.091289
C10	H29	1.088109
C13	H31	1.092153
C13	H32	1.091091
C13	H33	1.090194
C14	C17	1.356044
C15	C16	1.510555
C15	H35	1.092886
C15	H34	1.092428
C16	C18	1.529224
C16	H37	1.093599
C16	H36	1.093414
C17	C21	1.427312
C17	H38	1.078286
C18	C24	1.495036
C18	H39	1.095916
C18	H40	1.092098
C19	C23	1.356714
C19	H41	1.076501
C20	H42	1.078433
C21	C22	1.352934
C21	H43	1.077846
C22	H44	1.078310
C23	H45	1.078496
C24	C25	1.327515
C24	H46	1.087321
C25	H48	1.084434
C25	H47	1.082779

Solvation input


CPCM Dielectric	-0.03742303Eh
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	-1165.02635862	Eh
Nuclear Repulsion	2331.64583818	Eh
Electronic Energy	-3496.67219679	Eh
One Electron Energy	-6219.46548007	Eh
Two Electron Energy	2722.79328328	Eh
Potential Energy	-2325.05760540	Eh
Kinetic Energy	1160.03124678	Eh
Virial Ratio	2.00430601
Dispersion correction	-0.028195372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12771	-0.73775	-0.61004
y	-20.89018	18.57591	-2.31428
z	21.85709	-19.30185	2.55524
μ [Debye]			8.89894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02635862	Eh
Final Single Point Energy	-1165.05455399
CPCM Dielectric	-0.03742303	Eh
Nuclear Repulsion	2331.64583818	Eh
Dispersion correction	-0.028195372	Eh

Report data

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