pefurazoate_CONF54_octanol

Title:	pefurazoate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211009
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_CONF54_octanol
O	0.060452	-1.127357	0.081697
O	-3.657043	0.336927	0.161929
O	-1.446362	-1.182674	1.732859
O	0.142014	1.457261	-2.272911
N	-0.499117	1.589470	-0.091528
N	1.769039	1.483954	-0.703862
N	3.916622	1.025011	-0.858142
C	-0.321457	0.901492	1.190773
C	-1.076921	1.557985	2.337432
C	-1.878016	1.847913	-0.507489
C	-0.666649	-0.583050	1.040270
C	0.411364	1.490723	-1.093898
C	-0.680985	3.009368	2.552610
C	-2.686906	0.618082	-0.738839
C	-0.127808	-2.518894	-0.216225
C	0.981010	-2.951966	-1.146161
C	-2.648754	-0.355108	-1.683579
C	2.382932	-2.835873	-0.540745
C	2.394973	2.208360	0.288508
C	2.745443	0.803760	-1.370282
C	-3.657777	-1.298531	-1.330380
C	-4.232089	-0.824377	-0.200540
C	3.713366	1.908417	0.171056
C	2.543193	-3.654946	0.699379
C	2.766138	-3.160280	1.911174
H	0.738106	0.926207	1.453296
H	-2.156368	1.470956	2.206437
H	-0.843867	0.988976	3.238577
H	-1.849432	2.457609	-1.407666
H	-2.357146	2.461710	0.254809
H	0.380469	3.102681	2.788264
H	-0.885567	3.637111	1.684088
H	-1.234485	3.429976	3.391985
H	-1.104631	-2.653152	-0.686221
H	-0.114713	-3.100666	0.707563
H	0.932551	-2.378600	-2.075791
H	0.780070	-3.991660	-1.418430
H	-1.976056	-0.398620	-2.524698
H	2.618219	-1.791282	-0.327302
H	3.104924	-3.167967	-1.292367
H	1.871131	2.888171	0.938284
H	2.526648	0.155979	-2.204512
H	-3.918445	-2.206273	-1.850129
H	-5.032441	-1.185912	0.425125
H	4.529285	2.287859	0.765734
H	2.448093	-4.731489	0.578426
H	2.868112	-3.802747	2.776971
H	2.866154	-2.094499	2.084625

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	1.435470
O1	C11	1.320533
O2	C14	1.353365
O2	C22	1.345618
O3	C11	1.202988
O4	C12	1.209852
N5	C8	1.466006
N5	C10	1.463277
N5	C12	1.357745
N6	C12	1.412606
N6	C19	1.378897
N6	C20	1.363871
N7	C23	1.371484
N7	C20	1.297266
C8	C11	1.531559
C8	C9	1.522017
C8	H26	1.091880
C9	C13	1.519730
C9	H28	1.090939
C9	H27	1.090844
C10	C14	1.490071
C10	H30	1.089684
C10	H29	1.087596
C13	H31	1.091295
C13	H32	1.090984
C13	H33	1.089873
C14	C17	1.356867
C15	C16	1.510566
C15	H34	1.092293
C15	H35	1.091794
C16	C18	1.531467
C16	H37	1.093376
C16	H36	1.093302
C17	C21	1.425806
C17	H38	1.077913
C18	C24	1.494815
C18	H40	1.093844
C18	H39	1.091828
C19	C23	1.357174
C19	H41	1.076458
C20	H42	1.078625
C21	C22	1.353216
C21	H43	1.077999
C22	H44	1.078298
C23	H45	1.078583
C24	C25	1.327722
C24	H46	1.087483
C25	H48	1.084425
C25	H47	1.082944

Solvation input


CPCM Dielectric	-0.03338328Eh
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	-1165.02341589	Eh
Nuclear Repulsion	2415.79356585	Eh
Electronic Energy	-3580.81698173	Eh
One Electron Energy	-6388.22250370	Eh
Two Electron Energy	2807.40552197	Eh
Potential Energy	-2325.07238504	Eh
Kinetic Energy	1160.04896915	Eh
Virial Ratio	2.00428814
Dispersion correction	-0.030757855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01336	-5.09532	-1.08196
y	-6.91098	6.97988	0.06890
z	9.02798	-8.22324	0.80474
μ [Debye]			3.43190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02341589	Eh
Final Single Point Energy	-1165.05417374
CPCM Dielectric	-0.03338328	Eh
Nuclear Repulsion	2415.79356585	Eh
Dispersion correction	-0.030757855	Eh

Report data

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