pefurazoate_CONF741_octanol

Title:	pefurazoate_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435437
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_CONF741_octanol
O	-0.208557	-0.889867	1.262723
O	-1.001891	-0.622121	-1.709884
O	-2.046789	-0.562846	2.487541
O	1.683512	2.386340	1.329931
N	-0.228074	1.626524	0.364759
N	1.677384	2.152684	-0.918115
N	3.054667	2.972489	-2.428352
C	-0.829916	1.346115	1.662570
C	-2.030414	2.229132	1.991717
C	-1.129079	1.634312	-0.787971
C	-1.128494	-0.137637	1.833082
C	1.048240	2.064202	0.348711
C	-1.698461	3.711323	1.918092
C	-1.745619	0.315671	-1.082196
C	-0.325862	-2.313798	1.393068
C	0.816067	-2.943913	0.628207
C	-2.982028	-0.178491	-0.827214
C	0.702015	-4.468317	0.641148
C	1.740606	1.222786	-1.934415
C	2.508771	3.175540	-1.268886
C	-2.993861	-1.515260	-1.327810
C	-1.763766	-1.725433	-1.849132
C	2.593292	1.751787	-2.848581
C	1.797609	-5.117599	-0.141317
C	2.689216	-5.966638	0.354461
H	-0.066621	1.558461	2.416308
H	-2.887066	1.997005	1.354512
H	-2.343026	1.984262	3.007237
H	-0.610949	2.028724	-1.659292
H	-1.940000	2.338130	-0.592253
H	-0.867719	3.966439	2.578360
H	-1.430011	4.037464	0.911466
H	-2.558136	4.305954	2.227763
H	-1.290391	-2.639618	0.996064
H	-0.285449	-2.590828	2.449855
H	1.770210	-2.642308	1.068069
H	0.812648	-2.583661	-0.404198
H	-3.790527	0.343841	-0.340571
H	-0.263538	-4.754546	0.209135
H	0.707613	-4.838200	1.669993
H	1.220373	0.282179	-1.905512
H	2.647024	4.041287	-0.640564
H	-3.809142	-2.219819	-1.301245
H	-1.310631	-2.568199	-2.346139
H	2.904703	1.314956	-3.784359
H	1.852228	-4.852387	-1.194422
H	3.465659	-6.397917	-0.264755
H	2.682466	-6.259441	1.398435

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	1.318121
O1	C15	1.434688
O2	C14	1.351509
O2	C22	1.348014
O3	C11	1.205149
O4	C12	1.212492
N5	C12	1.349369
N5	C8	1.457792
N5	C10	1.463098
N6	C12	1.417215
N6	C20	1.363994
N6	C19	1.378975
N7	C23	1.370975
N7	C20	1.297534
C8	C9	1.526189
C8	C11	1.523070
C8	H26	1.093541
C9	C13	1.520692
C9	H28	1.090398
C9	H27	1.092596
C10	H29	1.087759
C10	H30	1.091448
C10	C14	1.485094
C13	H31	1.091407
C13	H33	1.090194
C13	H32	1.091664
C14	C17	1.355699
C15	H35	1.093242
C15	H34	1.092743
C15	C16	1.511972
C16	H36	1.093084
C16	C18	1.528719
C16	H37	1.093459
C17	H38	1.078574
C17	C21	1.427476
C18	H39	1.095835
C18	H40	1.093328
C18	C24	1.494706
C19	H41	1.075276
C19	C23	1.357430
C20	H42	1.078620
C21	C22	1.352436
C21	H43	1.077865
C22	H44	1.078240
C23	H45	1.078647
C24	H46	1.087360
C24	C25	1.327263
C25	H47	1.082725
C25	H48	1.084279

Solvation input


CPCM Dielectric	-0.03656027Eh
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	-1165.02711040	Eh
Nuclear Repulsion	2337.57415553	Eh
Electronic Energy	-3502.60126594	Eh
One Electron Energy	-6230.87600773	Eh
Two Electron Energy	2728.27474179	Eh
Potential Energy	-2325.06296295	Eh
Kinetic Energy	1160.03585255	Eh
Virial Ratio	2.00430268
Dispersion correction	-0.027887837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03454	2.85243	-2.18211
y	-13.37109	12.16729	-1.20380
z	5.36957	-5.84979	-0.48021
μ [Debye]			6.45103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0271104	Eh
Final Single Point Energy	-1165.05499824
CPCM Dielectric	-0.03656027	Eh
Nuclear Repulsion	2337.57415553	Eh
Dispersion correction	-0.027887837	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License