pefurazoate_CONF424_octanol

Title:	pefurazoate_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211022
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_CONF424_octanol
O	-0.066695	-1.065066	1.209506
O	-1.678376	-0.420685	-1.845820
O	-1.557457	-0.398288	2.732820
O	0.066662	2.527809	-1.821847
N	-0.532057	1.508766	0.115793
N	1.728589	1.917685	-0.407858
N	3.710116	1.050971	0.006119
C	-0.271187	1.256788	1.529452
C	-0.880960	2.317500	2.442140
C	-1.930406	1.438483	-0.307566
C	-0.727487	-0.153841	1.896544
C	0.357636	2.011590	-0.766420
C	-0.395235	3.717178	2.102334
C	-2.320610	0.083330	-0.770467
C	-0.333357	-2.452091	1.476360
C	0.739123	-3.276601	0.803343
C	-3.258418	-0.794150	-0.339565
C	0.731291	-3.203580	-0.723927
C	2.646295	2.919914	-0.626112
C	2.436661	0.807762	-0.043118
C	-3.187573	-1.918469	-1.217859
C	-2.207164	-1.634730	-2.104494
C	3.854313	2.368596	-0.343849
C	1.873028	-3.966766	-1.314448
C	1.757988	-5.040939	-2.085833
H	0.806026	1.281056	1.696589
H	-1.971876	2.283471	2.426111
H	-0.588169	2.069539	3.464073
H	-2.108397	2.182176	-1.083651
H	-2.574596	1.714040	0.526419
H	-0.751732	4.431160	2.844717
H	0.695374	3.776129	2.093451
H	-0.757831	4.060047	1.132028
H	-1.328014	-2.703711	1.100258
H	-0.320719	-2.627114	2.553697
H	0.582832	-4.313054	1.113072
H	1.718309	-2.987141	1.197024
H	-3.919837	-0.658382	0.501179
H	0.794550	-2.159525	-1.046715
H	-0.218134	-3.590363	-1.102755
H	2.358432	3.911374	-0.931906
H	1.963602	-0.141074	0.152520
H	-3.784348	-2.815561	-1.185516
H	-1.797469	-2.172692	-2.944286
H	4.820283	2.847444	-0.371228
H	2.866756	-3.601524	-1.066131
H	2.628808	-5.555183	-2.473031
H	0.791559	-5.449213	-2.360437

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	1.437414
O1	C11	1.318711
O2	C14	1.350141
O2	C22	1.349235
O3	C11	1.203313
O4	C12	1.210402
N5	C10	1.462721
N5	C8	1.459444
N5	C12	1.350069
N6	C12	1.420175
N6	C19	1.376329
N6	C20	1.366137
N7	C23	1.370914
N7	C20	1.297406
C8	C11	1.527364
C8	C9	1.526412
C8	H26	1.090372
C9	C13	1.520031
C9	H28	1.091585
C9	H27	1.091564
C10	C14	1.484243
C10	H29	1.089527
C10	H30	1.089240
C13	H32	1.092237
C13	H33	1.091114
C13	H31	1.089951
C14	C17	1.354670
C15	C16	1.510954
C15	H34	1.092752
C15	H35	1.091535
C16	C18	1.529035
C16	H37	1.094339
C16	H36	1.092975
C17	C21	1.428465
C17	H38	1.078313
C18	C24	1.494902
C18	H39	1.094644
C18	H40	1.092941
C19	C23	1.357546
C19	H41	1.076740
C20	H42	1.078123
C21	C22	1.351973
C21	H43	1.077943
C22	H44	1.078195
C23	H45	1.078491
C24	C25	1.327447
C24	H46	1.087455
C25	H48	1.084472
C25	H47	1.082911

Solvation input


CPCM Dielectric	-0.03515861Eh
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	-1165.02510367	Eh
Nuclear Repulsion	2373.88751918	Eh
Electronic Energy	-3538.91262285	Eh
One Electron Energy	-6303.84923418	Eh
Two Electron Energy	2764.93661133	Eh
Potential Energy	-2325.06702060	Eh
Kinetic Energy	1160.04191693	Eh
Virial Ratio	2.00429570
Dispersion correction	-0.029376752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32627	-0.94094	-1.26721
y	-9.32739	8.93617	-0.39122
z	5.73033	-4.59462	1.13571
μ [Debye]			4.43813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02510367	Eh
Final Single Point Energy	-1165.05448042
CPCM Dielectric	-0.03515861	Eh
Nuclear Repulsion	2373.88751918	Eh
Dispersion correction	-0.029376752	Eh

Report data

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