pefurazoate_CONF452_octanol

Title:	pefurazoate_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211018
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_CONF452_octanol
O	0.240951	-0.756904	0.799747
O	-3.447607	0.110176	0.129393
O	-1.342038	-0.565768	2.364661
O	0.504075	1.003950	-2.077803
N	-0.484450	1.696334	-0.144306
N	1.850460	1.677173	-0.386651
N	4.011117	1.427733	-0.052663
C	-0.449386	1.425907	1.295701
C	-1.443856	2.260624	2.090524
C	-1.797564	1.639126	-0.789815
C	-0.601507	-0.075224	1.553738
C	0.577468	1.412360	-0.941919
C	-1.227450	3.754977	1.916938
C	-2.442735	0.296114	-0.759640
C	0.207985	-2.189484	0.846313
C	1.086102	-2.700258	-0.274276
C	-2.218984	-0.857735	-1.437059
C	1.071168	-4.219843	-0.326613
C	2.256181	2.761801	0.360867
C	2.958725	0.917450	-0.614198
C	-3.142339	-1.814349	-0.921509
C	-3.857830	-1.167307	0.027754
C	3.588688	2.585222	0.550060
C	1.891532	-4.829314	-1.419645
C	2.602811	-4.182634	-2.335724
H	0.544421	1.677669	1.673183
H	-2.473104	1.992516	1.848812
H	-1.310721	2.000970	3.141640
H	-1.681454	1.974900	-1.817903
H	-2.446957	2.369568	-0.307064
H	-0.227089	4.053205	2.235995
H	-1.358990	4.083837	0.884975
H	-1.939507	4.312300	2.525871
H	-0.821068	-2.535698	0.726775
H	0.569668	-2.529445	1.820094
H	2.110320	-2.346002	-0.127144
H	0.733252	-2.289045	-1.224386
H	-1.479625	-1.009281	-2.206353
H	0.041430	-4.580256	-0.432370
H	1.415858	-4.629191	0.629655
H	1.590746	3.559797	0.642985
H	2.919261	-0.000466	-1.179296
H	-3.255436	-2.843849	-1.220594
H	-4.661254	-1.472839	0.678731
H	4.269609	3.232476	1.079755
H	1.883423	-5.915251	-1.442076
H	3.161658	-4.723581	-3.088866
H	2.662411	-3.101908	-2.383914

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	1.433716
O1	C11	1.320199
O2	C14	1.354518
O2	C22	1.345577
O3	C11	1.202753
O4	C12	1.209305
N5	C8	1.465599
N5	C10	1.464317
N5	C12	1.358123
N6	C12	1.413845
N6	C19	1.378336
N6	C20	1.362794
N7	C23	1.371679
N7	C20	1.297397
C8	C11	1.530725
C8	C9	1.522323
C8	H26	1.092488
C9	C13	1.519886
C9	H28	1.090867
C9	H27	1.090714
C10	C14	1.490247
C10	H30	1.090094
C10	H29	1.087746
C13	H31	1.091540
C13	H32	1.091054
C13	H33	1.090153
C14	C17	1.356587
C15	C16	1.512514
C15	H35	1.092995
C15	H34	1.092293
C16	C18	1.520559
C16	H37	1.093759
C16	H36	1.093694
C17	C21	1.426004
C17	H38	1.077697
C18	C24	1.496386
C18	H39	1.096103
C18	H40	1.095822
C19	C23	1.357405
C19	H41	1.076658
C20	H42	1.078639
C21	C22	1.353400
C21	H43	1.078013
C22	H44	1.078244
C23	H45	1.078503
C24	C25	1.327898
C24	H46	1.086199
C25	H48	1.083440
C25	H47	1.082662

Solvation input


CPCM Dielectric	-0.03405582Eh
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	-1165.02353501	Eh
Nuclear Repulsion	2383.07334812	Eh
Electronic Energy	-3548.09688314	Eh
One Electron Energy	-6322.47343940	Eh
Two Electron Energy	2774.37655627	Eh
Potential Energy	-2325.06079143	Eh
Kinetic Energy	1160.03725642	Eh
Virial Ratio	2.00429838
Dispersion correction	-0.029553651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22934	-1.69814	-1.46880
y	-7.86121	8.07750	0.21629
z	2.34616	-1.58473	0.76143
μ [Debye]			4.24103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02353501	Eh
Final Single Point Energy	-1165.05308866
CPCM Dielectric	-0.03405582	Eh
Nuclear Repulsion	2383.07334812	Eh
Dispersion correction	-0.029553651	Eh

Report data

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