pefurazoate_CONF589_octanol

Title:	pefurazoate_CONF589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211004
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_CONF589_octanol
O	0.151231	-0.885711	1.037088
O	-1.570294	-0.360412	-1.826835
O	-1.176973	-0.343692	2.747793
O	-0.218070	2.771312	-1.887991
N	-0.551534	1.656603	0.061675
N	1.606609	2.282739	-0.635055
N	3.682053	1.583788	-0.414128
C	-0.148926	1.412155	1.443472
C	-0.751596	2.419800	2.418420
C	-1.963500	1.443112	-0.254307
C	-0.469460	-0.030650	1.826022
C	0.207977	2.260603	-0.876730
C	-0.370251	3.850976	2.075596
C	-2.231363	0.061281	-0.728178
C	-0.086050	-2.286982	1.240264
C	0.660122	-3.048898	0.168852
C	-3.049906	-0.919004	-0.276533
C	0.321995	-4.538322	0.233499
C	2.411625	3.372860	-0.873369
C	2.434723	1.227188	-0.378472
C	-2.876234	-2.025099	-1.164212
C	-1.962752	-1.627325	-2.078174
C	3.681913	2.922345	-0.710005
C	0.982097	-5.310434	-0.863008
C	1.838359	-6.309101	-0.686602
H	0.934836	1.509732	1.517448
H	-1.837872	2.323192	2.472458
H	-0.377466	2.173470	3.413683
H	-2.282180	2.179504	-0.991484
H	-2.567419	1.625513	0.633958
H	0.712493	3.975346	2.005879
H	-0.809662	4.185475	1.134649
H	-0.724445	4.531436	2.849904
H	-1.158964	-2.483601	1.178491
H	0.255856	-2.574785	2.237614
H	1.737728	-2.909428	0.287654
H	0.388316	-2.655430	-0.814436
H	-3.692833	-0.865968	0.587578
H	-0.764115	-4.655587	0.146744
H	0.605951	-4.949913	1.205742
H	2.014086	4.345462	-1.108950
H	2.062352	0.230778	-0.200214
H	-3.360866	-2.986841	-1.118131
H	-1.516949	-2.112367	-2.931876
H	4.596901	3.488059	-0.787223
H	0.727353	-5.007641	-1.875866
H	2.282550	-6.828167	-1.526706
H	2.127442	-6.649218	0.301688

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	1.435668
O1	C11	1.318637
O2	C22	1.349912
O2	C14	1.349772
O3	C11	1.203425
O4	C12	1.210367
N5	C10	1.462556
N5	C8	1.459867
N5	C12	1.349917
N6	C12	1.419531
N6	C19	1.375939
N6	C20	1.365941
N7	C23	1.370868
N7	C20	1.297793
C8	C11	1.526687
C8	C9	1.526133
C8	H26	1.090658
C9	C13	1.520269
C9	H27	1.091901
C9	H28	1.091421
C10	C14	1.485181
C10	H29	1.089615
C10	H30	1.089497
C13	H31	1.092091
C13	H32	1.091033
C13	H33	1.089969
C14	C17	1.354605
C15	C16	1.511692
C15	H35	1.092903
C15	H34	1.092529
C16	C18	1.528690
C16	H37	1.093412
C16	H36	1.093069
C17	C21	1.428839
C17	H38	1.078358
C18	C24	1.494730
C18	H39	1.095862
C18	H40	1.093295
C19	C23	1.357676
C19	H41	1.076796
C20	H42	1.078549
C21	C22	1.352036
C21	H43	1.077933
C22	H44	1.078338
C23	H45	1.078517
C24	C25	1.327268
C24	H46	1.087410
C25	H48	1.084420
C25	H47	1.082825

Solvation input


CPCM Dielectric	-0.03581714Eh
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	-1165.02555036	Eh
Nuclear Repulsion	2342.28557974	Eh
Electronic Energy	-3507.31113010	Eh
One Electron Energy	-6240.51241971	Eh
Two Electron Energy	2733.20128960	Eh
Potential Energy	-2325.06644496	Eh
Kinetic Energy	1160.04089460	Eh
Virial Ratio	2.00429697
Dispersion correction	-0.028503115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88626	-0.38840	-1.27466
y	-12.96859	12.40641	-0.56217
z	7.94467	-6.89055	1.05412
μ [Debye]			4.44050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02555036	Eh
Final Single Point Energy	-1165.05405347
CPCM Dielectric	-0.03581714	Eh
Nuclear Repulsion	2342.28557974	Eh
Dispersion correction	-0.028503115	Eh

Report data

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