pefurazoate_CONF2386_octanol

Title:	pefurazoate_CONF2386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211039
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_CONF2386_octanol
O	0.214065	-1.571987	0.579565
O	-2.650845	0.489347	-1.611976
O	0.188453	-0.460552	-1.356535
O	-0.709499	2.896834	-1.987042
N	-0.406994	1.861047	0.020270
N	1.418888	2.551727	-1.277154
N	3.499386	3.159788	-0.901313
C	0.362703	0.802903	0.671227
C	0.074929	0.684344	2.164406
C	-1.853760	1.841233	0.249470
C	0.217367	-0.479703	-0.151311
C	0.010245	2.439114	-1.132365
C	0.319816	1.988641	2.906909
C	-2.512021	0.617691	-0.275396
C	0.117845	-2.838209	-0.093989
C	-0.065535	-3.911449	0.953124
C	-2.960475	-0.505140	0.340769
C	1.113998	-4.052475	1.916328
C	2.116254	2.269881	-2.425883
C	2.304784	3.095604	-0.395415
C	-3.396293	-1.385565	-0.693826
C	-3.175080	-0.726448	-1.854455
C	3.398189	2.637054	-2.164154
C	0.868163	-5.113852	2.940000
C	1.585987	-6.221483	3.082021
H	1.424657	1.044627	0.590256
H	-0.935982	0.319454	2.354139
H	0.745714	-0.076060	2.564675
H	-2.285047	2.744298	-0.179003
H	-2.036318	1.896837	1.321391
H	0.140623	1.855001	3.973736
H	1.352267	2.323131	2.790966
H	-0.328359	2.797611	2.567943
H	1.025089	-3.007163	-0.679960
H	-0.731435	-2.823494	-0.779981
H	-0.212942	-4.853585	0.419036
H	-0.989893	-3.725524	1.508190
H	-2.976237	-0.688854	1.403337
H	1.282356	-3.100365	2.428609
H	2.025334	-4.275624	1.354501
H	1.651910	1.826137	-3.289848
H	2.004865	3.449116	0.579462
H	-3.812162	-2.373964	-0.584432
H	-3.346107	-0.982062	-2.888124
H	4.253919	2.551301	-2.815031
H	0.022580	-4.946692	3.602949
H	1.349198	-6.955248	3.842399
H	2.436762	-6.438871	2.445691

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	1.437446
O1	C11	1.314258
O2	C14	1.349885
O2	C22	1.346022
O3	C11	1.205723
O4	C12	1.207482
N5	C10	1.464943
N5	C8	1.461454
N5	C12	1.355292
N6	C12	1.420535
N6	C19	1.373075
N6	C20	1.363113
N7	C23	1.370496
N7	C20	1.298894
C8	C11	1.530611
C8	C9	1.525272
C8	H26	1.092123
C9	C13	1.520681
C9	H27	1.091368
C9	H28	1.090129
C10	C14	1.485209
C10	H30	1.088776
C10	H29	1.088634
C13	H32	1.091458
C13	H33	1.090624
C13	H31	1.089995
C14	C17	1.357026
C15	C16	1.510602
C15	H34	1.093160
C15	H35	1.091823
C16	C18	1.529362
C16	H37	1.094123
C16	H36	1.092977
C17	C21	1.426700
C17	H38	1.078448
C18	C24	1.494945
C18	H39	1.094207
C18	H40	1.093608
C19	C23	1.358924
C19	H41	1.076550
C20	H42	1.079494
C21	C22	1.352934
C21	H43	1.077890
C22	H44	1.078453
C23	H45	1.078549
C24	C25	1.327512
C24	H46	1.087407
C25	H48	1.084431
C25	H47	1.082892

Solvation input


CPCM Dielectric	-0.03997514Eh
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	-1165.02467906	Eh
Nuclear Repulsion	2333.35342007	Eh
Electronic Energy	-3498.37809913	Eh
One Electron Energy	-6223.28415862	Eh
Two Electron Energy	2724.90605949	Eh
Potential Energy	-2325.07259678	Eh
Kinetic Energy	1160.04791772	Eh
Virial Ratio	2.00429013
Dispersion correction	-0.027654642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89858	-3.09661	-1.19803
y	-21.78535	19.53022	-2.25512
z	21.37571	-19.03195	2.34376
μ [Debye]			8.81020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02467906	Eh
Final Single Point Energy	-1165.0523337
CPCM Dielectric	-0.03997514	Eh
Nuclear Repulsion	2333.35342007	Eh
Dispersion correction	-0.027654642	Eh

Report data

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