pefurazoate_CONF496_octanol

Title:	pefurazoate_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211017
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_CONF496_octanol
O	1.026781	-1.505697	0.826552
O	-2.478710	-0.658058	0.231664
O	0.391287	-0.622021	-1.126526
O	-0.555409	2.515983	-2.101519
N	-0.338514	1.725239	0.023231
N	1.536322	2.366941	-1.235590
N	3.539586	2.357243	-2.143875
C	0.450842	0.788603	0.818515
C	-0.020438	0.671050	2.267185
C	-1.798129	1.670390	0.133472
C	0.585890	-0.531206	0.058398
C	0.129204	2.195939	-1.158655
C	0.021083	2.002348	3.001389
C	-2.429313	0.482335	-0.497846
C	1.302688	-2.786514	0.231723
C	0.053686	-3.625597	0.064886
C	-2.984231	0.268878	-1.714055
C	-0.718468	-3.860230	1.365608
C	2.368162	3.010681	-0.346229
C	2.298495	2.008833	-2.304630
C	-3.397784	-1.096863	-1.734991
C	-3.061469	-1.606808	-0.528921
C	3.594232	2.993198	-0.930988
C	0.086707	-4.605510	2.381360
C	0.512661	-4.104389	3.534593
H	1.476621	1.162429	0.880747
H	-1.012387	0.222038	2.334378
H	0.653490	-0.022528	2.769365
H	-2.204879	2.571000	-0.320587
H	-2.064632	1.723239	1.188439
H	-0.261400	1.864798	4.045246
H	1.026074	2.428426	2.989662
H	-0.655683	2.746352	2.579208
H	2.000295	-3.258285	0.922767
H	1.814664	-2.654489	-0.722776
H	0.374080	-4.585003	-0.352574
H	-0.605885	-3.177570	-0.681117
H	-3.080356	0.993944	-2.505510
H	-1.616989	-4.436754	1.125769
H	-1.061672	-2.910260	1.782128
H	2.015633	3.448550	0.572817
H	1.886709	1.478887	-3.149151
H	-3.883788	-1.623748	-2.540164
H	-3.194338	-2.578164	-0.080109
H	4.511698	3.411124	-0.547332
H	0.348936	-5.629170	2.124176
H	1.100405	-4.694457	4.226784
H	0.283114	-3.088423	3.836842

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	1.438902
O1	C11	1.316844
O2	C14	1.354666
O2	C22	1.348415
O3	C11	1.204227
O4	C12	1.208352
N5	C10	1.464799
N5	C8	1.460427
N5	C12	1.355424
N6	C12	1.419557
N6	C19	1.377433
N6	C20	1.360880
N7	C23	1.370591
N7	C20	1.299053
C8	C11	1.529023
C8	C9	1.527929
C8	H26	1.093545
C9	C13	1.520899
C9	H27	1.090912
C9	H28	1.089685
C10	C14	1.486079
C10	H30	1.089391
C10	H29	1.087526
C13	H32	1.091644
C13	H33	1.090775
C13	H31	1.090117
C14	C17	1.353759
C15	C16	1.513903
C15	H35	1.091155
C15	H34	1.089388
C16	C18	1.530736
C16	H36	1.094251
C16	H37	1.091917
C17	C21	1.427134
C17	H38	1.077665
C18	C24	1.495159
C18	H39	1.094186
C18	H40	1.092575
C19	C23	1.358490
C19	H41	1.077335
C20	H42	1.078715
C21	C22	1.351945
C21	H43	1.078013
C22	H44	1.078248
C23	H45	1.078702
C24	C25	1.327594
C24	H46	1.087560
C25	H48	1.084543
C25	H47	1.082937

Solvation input


CPCM Dielectric	-0.03519947Eh
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	-1165.02413787	Eh
Nuclear Repulsion	2379.75429457	Eh
Electronic Energy	-3544.77843244	Eh
One Electron Energy	-6316.40367998	Eh
Two Electron Energy	2771.62524754	Eh
Potential Energy	-2325.06851282	Eh
Kinetic Energy	1160.04437495	Eh
Virial Ratio	2.00429273
Dispersion correction	-0.029274855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15476	1.25250	-0.90226
y	-15.28107	13.95917	-1.32190
z	19.49726	-16.67205	2.82521
μ [Debye]			8.25334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02413787	Eh
Final Single Point Energy	-1165.05341273
CPCM Dielectric	-0.03519947	Eh
Nuclear Repulsion	2379.75429457	Eh
Dispersion correction	-0.029274855	Eh

Report data

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