pefurazoate_CONF16_octanol

Title:	pefurazoate_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435478
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF16_octanol
O	-0.075830	-1.009778	0.441173
O	-3.783995	0.549692	-0.135141
O	-1.821741	-0.785087	1.818712
O	0.310831	1.146192	-2.300085
N	-0.561624	1.641592	-0.254405
N	1.750062	1.390434	-0.570180
N	3.858220	0.812733	-0.318483
C	-0.543564	1.172733	1.135888
C	-1.386839	2.035769	2.065774
C	-1.877614	1.867871	-0.851569
C	-0.919332	-0.311294	1.180039
C	0.447182	1.363027	-1.117844
C	-1.009857	1.844988	3.528024
C	-2.715553	0.641331	-0.960278
C	-0.274579	-2.424979	0.309083
C	0.916959	-2.994096	-0.424216
C	-2.629806	-0.480228	-1.719312
C	2.222553	-2.911958	0.367920
C	2.278345	2.247521	0.371917
C	2.757528	0.558322	-0.957488
C	-3.716172	-1.316107	-1.325456
C	-4.376866	-0.637232	-0.359191
C	3.575454	1.871261	0.507401
C	3.365455	-3.523755	-0.376587
C	4.477031	-2.886458	-0.725741
H	0.484740	1.219494	1.497945
H	-1.220890	3.081154	1.794495
H	-2.451362	1.840338	1.932431
H	-1.730244	2.316168	-1.831973
H	-2.398475	2.616201	-0.254200
H	-1.179813	0.825166	3.871515
H	0.040062	2.087144	3.703170
H	-1.606345	2.503769	4.159316
H	-1.197701	-2.603624	-0.247232
H	-0.379457	-2.881111	1.296494
H	1.024879	-2.500511	-1.394423
H	0.687406	-4.041249	-0.640461
H	-1.880258	-0.688580	-2.465450
H	2.084674	-3.442823	1.316745
H	2.460106	-1.876253	0.620641
H	1.714774	3.053308	0.811319
H	2.611891	-0.220711	-1.689468
H	-3.968629	-2.290666	-1.711088
H	-5.253591	-0.859312	0.227862
H	4.324454	2.311797	1.146333
H	3.252699	-4.570873	-0.648221
H	5.268913	-3.389945	-1.266600
H	4.643116	-1.843266	-0.478487

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	C11	1.321097
O1	C15	1.435180
O2	C14	1.353077
O2	C22	1.345542
O3	C11	1.202799
O4	C12	1.209671
N5	C8	1.467334
N5	C10	1.462750
N5	C12	1.356766
N6	C19	1.378850
N6	C20	1.362867
N6	C12	1.413571
N7	C20	1.297912
N7	C23	1.372050
C8	C9	1.523362
C8	C11	1.531498
C8	H26	1.091183
C9	H27	1.092685
C9	C13	1.522067
C9	H28	1.090497
C10	C14	1.489416
C10	H29	1.088063
C10	H30	1.090020
C13	H31	1.089453
C13	H33	1.090101
C13	H32	1.091625
C14	C17	1.356974
C15	H35	1.092720
C15	H34	1.092499
C15	C16	1.510425
C16	C18	1.529314
C16	H36	1.093880
C16	H37	1.093611
C17	H38	1.077940
C17	C21	1.426186
C18	H40	1.092238
C18	C24	1.494929
C18	H39	1.095946
C19	H41	1.077023
C19	C23	1.357357
C20	H42	1.078841
C21	C22	1.353165
C21	H43	1.078059
C22	H44	1.078238
C23	H45	1.078567
C24	H46	1.087637
C24	C25	1.328028
C25	H48	1.084882
C25	H47	1.083100

Solvation input


CPCM Dielectric	-0.03214405Eh
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	-1165.02334252	Eh
Nuclear Repulsion	2398.51401027	Eh
Electronic Energy	-3563.53735278	Eh
One Electron Energy	-6353.70812306	Eh
Two Electron Energy	2790.17077028	Eh
Potential Energy	-2325.06084760	Eh
Kinetic Energy	1160.03750508	Eh
Virial Ratio	2.00429800
Dispersion correction	-0.030184687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12363	-6.44100	-1.31737
y	-8.51803	8.82590	0.30787
z	9.21419	-8.29166	0.92253
μ [Debye]			4.16211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02334252	Eh
Final Single Point Energy	-1165.0535272
CPCM Dielectric	-0.03214405	Eh
Nuclear Repulsion	2398.51401027	Eh
Dispersion correction	-0.030184687	Eh

Report data

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