pefurazoate_CONF356_octanol

Title:	pefurazoate_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211030
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_CONF356_octanol
O	-0.386634	-1.251830	0.016201
O	-2.383670	-0.020402	-1.959546
O	-1.228511	-1.194698	2.085747
O	0.030103	3.186218	-1.494552
N	-0.590451	1.518647	-0.073598
N	1.668386	1.906919	-0.595916
N	3.535061	0.746654	-0.711689
C	-0.280698	0.814484	1.166841
C	-0.809053	1.541200	2.404899
C	-2.008340	1.751970	-0.352549
C	-0.716661	-0.648685	1.143136
C	0.305616	2.264103	-0.760624
C	-0.352222	2.989632	2.462878
C	-2.717055	0.518271	-0.767027
C	-0.631110	-2.665676	-0.096860
C	0.446434	-3.492831	0.576150
C	-3.691077	-0.220683	-0.183206
C	1.838227	-3.296230	-0.024385
C	2.696382	2.810661	-0.455534
C	2.240060	0.678741	-0.763326
C	-3.972425	-1.293495	-1.082325
C	-3.143478	-1.119463	-2.136806
C	3.832997	2.069446	-0.507941
C	2.870765	-4.130749	0.663577
C	3.961619	-3.651578	1.249032
H	0.805521	0.777242	1.275605
H	-1.897614	1.481436	2.468961
H	-0.429251	1.010171	3.278280
H	-2.086785	2.512202	-1.127339
H	-2.504981	2.162695	0.527384
H	0.734578	3.072142	2.389145
H	-0.788240	3.602777	1.672361
H	-0.645449	3.439763	3.411160
H	-0.649543	-2.856332	-1.169566
H	-1.616803	-2.906567	0.302592
H	0.147369	-4.539666	0.468492
H	0.466522	-3.291912	1.649716
H	-4.152314	-0.028189	0.772393
H	2.135873	-2.246516	0.029673
H	1.804732	-3.561852	-1.086946
H	2.524775	3.863956	-0.312286
H	1.652683	-0.205528	-0.950494
H	-4.692632	-2.085348	-0.955557
H	-2.993558	-1.669912	-3.051938
H	4.849940	2.415034	-0.409805
H	2.689887	-5.202939	0.678646
H	4.676376	-4.302168	1.737211
H	4.185145	-2.590110	1.260462

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	1.439275
O1	C11	1.320108
O2	C14	1.350339
O2	C22	1.347837
O3	C11	1.203593
O4	C12	1.210311
N5	C10	1.463784
N5	C8	1.459617
N5	C12	1.353013
N6	C12	1.418397
N6	C19	1.375948
N6	C20	1.365012
N7	C23	1.371152
N7	C20	1.297808
C8	C9	1.529726
C8	C11	1.526921
C8	H26	1.092286
C9	C13	1.519872
C9	H27	1.092081
C9	H28	1.090429
C10	C14	1.481918
C10	H30	1.090701
C10	H29	1.088304
C13	H31	1.092419
C13	H32	1.091318
C13	H33	1.089880
C14	C17	1.354850
C15	C16	1.515991
C15	H35	1.090496
C15	H34	1.089673
C16	C18	1.528523
C16	H36	1.094026
C16	H37	1.092390
C17	C21	1.427760
C17	H38	1.078408
C18	C24	1.495275
C18	H40	1.095770
C18	H39	1.092435
C19	C23	1.357954
C19	H41	1.076754
C20	H42	1.077950
C21	C22	1.352542
C21	H43	1.077868
C22	H44	1.078395
C23	H45	1.078534
C24	C25	1.327526
C24	H46	1.087444
C25	H48	1.084808
C25	H47	1.082804

Solvation input


CPCM Dielectric	-0.03485596Eh
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	-1165.02403911	Eh
Nuclear Repulsion	2367.56182093	Eh
Electronic Energy	-3532.58586005	Eh
One Electron Energy	-6291.39349669	Eh
Two Electron Energy	2758.80763664	Eh
Potential Energy	-2325.06001016	Eh
Kinetic Energy	1160.03597104	Eh
Virial Ratio	2.00429993
Dispersion correction	-0.028943146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68360	-5.22920	-1.54560
y	-10.28143	9.64492	-0.63652
z	11.88261	-11.12384	0.75877
μ [Debye]			4.66596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02403911	Eh
Final Single Point Energy	-1165.05298226
CPCM Dielectric	-0.03485596	Eh
Nuclear Repulsion	2367.56182093	Eh
Dispersion correction	-0.028943146	Eh

Report data

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