pefurazoate_CONF890_octanol

Title:	pefurazoate_CONF890_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210974
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_CONF890_octanol
O	0.164388	-1.025781	0.180109
O	-2.080118	0.039942	-1.938413
O	-0.697240	-0.844647	2.236201
O	-0.523071	3.171228	-1.774560
N	-0.537458	1.683018	-0.059834
N	1.474444	2.364625	-1.078183
N	3.517358	3.103205	-1.433326
C	0.122863	1.132606	1.119783
C	-0.198437	1.910398	2.393921
C	-1.996713	1.601945	-0.086751
C	-0.201436	-0.354032	1.255926
C	0.059249	2.440844	-1.003943
C	0.159511	3.382982	2.280875
C	-2.478997	0.329586	-0.681610
C	-0.071445	-2.442304	0.138007
C	0.988647	-3.227230	0.886288
C	-3.288552	-0.650969	-0.215489
C	0.732352	-4.729410	0.750190
C	2.279544	1.249447	-1.179119
C	2.278669	3.450267	-1.260305
C	-3.395396	-1.613578	-1.265864
C	-2.635438	-1.142460	-2.279688
C	3.529341	1.733273	-1.397844
C	1.753713	-5.539056	1.482422
C	1.490981	-6.355353	2.495809
H	1.203068	1.193234	0.977499
H	-1.246544	1.798573	2.677658
H	0.381363	1.459265	3.201247
H	-2.391686	2.460620	-0.628392
H	-2.387533	1.679397	0.927374
H	-0.463851	3.910532	1.557559
H	0.019367	3.879094	3.241301
H	1.203515	3.524522	1.993787
H	-0.055711	-2.690527	-0.922808
H	-1.070372	-2.662860	0.518414
H	0.989494	-2.956347	1.944045
H	1.977036	-2.982025	0.487768
H	-3.749938	-0.687895	0.758463
H	0.750057	-4.999782	-0.311173
H	-0.267480	-4.971674	1.120768
H	1.898044	0.244646	-1.121432
H	1.895603	4.458510	-1.231992
H	-3.955673	-2.534467	-1.258408
H	-2.405764	-1.518615	-3.263862
H	4.436490	1.166665	-1.537559
H	2.782613	-5.426403	1.149780
H	2.275319	-6.912184	2.993026
H	0.482324	-6.501439	2.866523

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	1.436637
O1	C11	1.320021
O2	C22	1.350157
O2	C14	1.350019
O3	C11	1.203106
O4	C12	1.210953
N5	C10	1.461753
N5	C8	1.459614
N5	C12	1.349704
N6	C12	1.419189
N6	C19	1.379129
N6	C20	1.363292
N7	C23	1.370444
N7	C20	1.297975
C8	C11	1.527677
C8	C9	1.526965
C8	H26	1.091221
C9	C13	1.519674
C9	H27	1.091577
C9	H28	1.091542
C10	C14	1.485043
C10	H30	1.089582
C10	H29	1.089358
C13	H33	1.091970
C13	H31	1.090906
C13	H32	1.090039
C14	C17	1.354303
C15	C16	1.516518
C15	H35	1.091425
C15	H34	1.089583
C16	C18	1.529952
C16	H37	1.093552
C16	H36	1.091892
C17	C21	1.428747
C17	H38	1.078343
C18	C24	1.494948
C18	H39	1.095402
C18	H40	1.093473
C19	C23	1.357910
C19	H41	1.076334
C20	H42	1.078932
C21	C22	1.351787
C21	H43	1.077962
C22	H44	1.078351
C23	H45	1.078649
C24	C25	1.327525
C24	H46	1.087187
C25	H48	1.084509
C25	H47	1.082807

Solvation input


CPCM Dielectric	-0.03612410Eh
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	-1165.02512706	Eh
Nuclear Repulsion	2318.70985167	Eh
Electronic Energy	-3483.73497872	Eh
One Electron Energy	-6193.31130969	Eh
Two Electron Energy	2709.57633097	Eh
Potential Energy	-2325.06190245	Eh
Kinetic Energy	1160.03677539	Eh
Virial Ratio	2.00430017
Dispersion correction	-0.027379866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88065	-2.88275	-1.00210
y	-17.60642	15.66216	-1.94426
z	15.06233	-14.02207	1.04025
μ [Debye]			6.15643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02512706	Eh
Final Single Point Energy	-1165.05250692
CPCM Dielectric	-0.0361241	Eh
Nuclear Repulsion	2318.70985167	Eh
Dispersion correction	-0.027379866	Eh

Report data

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