pefurazoate_CONF104_octanol

Title:	pefurazoate_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211075
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_CONF104_octanol
O	-0.069121	-1.034244	0.426018
O	-3.762252	0.441600	-0.040033
O	-1.741273	-0.909976	1.904917
O	0.277285	1.239437	-2.185541
N	-0.577840	1.640233	-0.112521
N	1.736402	1.421252	-0.468478
N	3.867863	0.889103	-0.327292
C	-0.546326	1.104154	1.252046
C	-1.411052	1.888686	2.228027
C	-1.901675	1.856844	-0.697650
C	-0.888791	-0.388130	1.235824
C	0.426231	1.407947	-0.996725
C	-1.009050	3.351020	2.326527
C	-2.703817	0.612317	-0.866224
C	-0.238006	-2.449597	0.258855
C	0.937308	-2.967619	-0.537269
C	-2.587912	-0.464381	-1.683787
C	2.268582	-2.872701	0.210433
C	2.282957	2.252327	0.486136
C	2.748616	0.633616	-0.931615
C	-3.641383	-1.356331	-1.326478
C	-4.316827	-0.751887	-0.321619
C	3.593628	1.905559	0.551973
C	3.415545	-3.342334	-0.625523
C	4.176003	-4.395954	-0.354084
H	0.479571	1.157821	1.621768
H	-2.470822	1.798039	1.985951
H	-1.291893	1.420134	3.205844
H	-1.769419	2.356004	-1.654831
H	-2.445307	2.559505	-0.067086
H	-1.638829	3.867608	3.050653
H	0.023584	3.459254	2.662875
H	-1.106450	3.881121	1.377990
H	-1.177720	-2.635758	-0.265860
H	-0.291751	-2.936931	1.235250
H	0.991816	-2.442965	-1.496160
H	0.729475	-4.013849	-0.774493
H	-1.837459	-0.608604	-2.444000
H	2.211549	-3.459551	1.131428
H	2.449853	-1.835762	0.509707
H	1.719975	3.024110	0.982432
H	2.591499	-0.110741	-1.696352
H	-3.863396	-2.317191	-1.761925
H	-5.180281	-1.035463	0.258770
H	4.357717	2.338108	1.178413
H	3.618235	-2.766732	-1.525741
H	4.992549	-4.687150	-1.002880
H	4.017158	-5.004943	0.529286

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	1.435162
O1	C11	1.321025
O2	C14	1.353522
O2	C22	1.345829
O3	C11	1.202803
O4	C12	1.209902
N5	C8	1.466430
N5	C10	1.463501
N5	C12	1.357915
N6	C12	1.412717
N6	C19	1.378657
N6	C20	1.363614
N7	C23	1.371676
N7	C20	1.297380
C8	C11	1.531162
C8	C9	1.521769
C8	H26	1.091805
C9	C13	1.519779
C9	H27	1.090839
C9	H28	1.090810
C10	C14	1.490200
C10	H30	1.089440
C10	H29	1.087588
C13	H32	1.091411
C13	H33	1.090970
C13	H31	1.089882
C14	C17	1.356879
C15	C16	1.511133
C15	H35	1.092580
C15	H34	1.092266
C16	C18	1.529823
C16	H36	1.094397
C16	H37	1.092734
C17	C21	1.425849
C17	H38	1.077916
C18	C24	1.494959
C18	H40	1.094380
C18	H39	1.093562
C19	C23	1.357365
C19	H41	1.076526
C20	H42	1.078692
C21	C22	1.353262
C21	H43	1.078033
C22	H44	1.078341
C23	H45	1.078591
C24	C25	1.327438
C24	H46	1.087563
C25	H48	1.084639
C25	H47	1.082811

Solvation input


CPCM Dielectric	-0.03404880Eh
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	-1165.02377105	Eh
Nuclear Repulsion	2391.48961142	Eh
Electronic Energy	-3556.51338247	Eh
One Electron Energy	-6339.38996800	Eh
Two Electron Energy	2782.87658554	Eh
Potential Energy	-2325.06248893	Eh
Kinetic Energy	1160.03871788	Eh
Virial Ratio	2.00429732
Dispersion correction	-0.030113627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86285	-6.15567	-1.29282
y	-7.18759	7.55446	0.36688
z	6.69200	-5.79121	0.90079
μ [Debye]			4.11222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02377105	Eh
Final Single Point Energy	-1165.05388468
CPCM Dielectric	-0.0340488	Eh
Nuclear Repulsion	2391.48961142	Eh
Dispersion correction	-0.030113627	Eh

Report data

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