pefurazoate_CONF404_octanol

Title:	pefurazoate_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211026
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF404_octanol
O	0.400955	-1.022284	0.274337
O	-1.950351	-0.073755	-1.767444
O	-0.361133	-0.851435	2.369811
O	-0.445929	3.041893	-1.765306
N	-0.376886	1.648314	0.024038
N	1.591270	2.330578	-1.080982
N	3.602393	3.121183	-1.501455
C	0.329681	1.142585	1.195999
C	0.008053	1.927672	2.466087
C	-1.834366	1.533858	0.042121
C	0.068006	-0.353597	1.362187
C	0.176140	2.367805	-0.974550
C	0.264726	3.417089	2.308009
C	-2.302878	0.233778	-0.501111
C	0.186112	-2.442665	0.241944
C	1.305812	-3.210510	0.916738
C	-3.047961	-0.766087	0.027567
C	1.115900	-4.719562	0.740745
C	2.433184	1.240244	-1.144032
C	2.354891	3.433494	-1.324992
C	-3.159981	-1.761982	-0.990718
C	-2.468627	-1.287747	-2.051110
C	3.662423	1.755598	-1.403093
C	-0.128270	-5.227341	1.398585
C	-1.146187	-5.799619	0.767019
H	1.402922	1.244477	1.028231
H	-1.018127	1.755510	2.796274
H	0.646943	1.531988	3.257663
H	-2.265687	2.368332	-0.509439
H	-2.194979	1.630438	1.065648
H	1.283053	3.618547	1.969058
H	-0.422791	3.886319	1.602660
H	0.135706	3.925183	3.263716
H	0.142695	-2.688429	-0.819096
H	-0.785734	-2.677728	0.677219
H	1.350438	-2.968106	1.981147
H	2.263824	-2.918750	0.479699
H	-3.461437	-0.795943	1.023040
H	1.984422	-5.222718	1.175235
H	1.107988	-4.972937	-0.323231
H	2.087520	0.226885	-1.036231
H	1.937347	4.428247	-1.336304
H	-3.676493	-2.706226	-0.931638
H	-2.267740	-1.681791	-3.034576
H	4.586568	1.214264	-1.531113
H	-0.184813	-5.094451	2.476470
H	-2.023768	-6.142558	1.300736
H	-1.142238	-5.950204	-0.306945

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	1.436903
O1	C11	1.319627
O2	C22	1.350131
O2	C14	1.349982
O3	C11	1.203042
O4	C12	1.211057
N5	C10	1.462079
N5	C8	1.458935
N5	C12	1.349327
N6	C12	1.419615
N6	C19	1.378993
N6	C20	1.363481
N7	C23	1.370438
N7	C20	1.298052
C8	C11	1.527957
C8	C9	1.527393
C8	H26	1.091043
C9	C13	1.519616
C9	H27	1.091654
C9	H28	1.091485
C10	C14	1.484861
C10	H30	1.089485
C10	H29	1.089313
C13	H31	1.092000
C13	H32	1.091042
C13	H33	1.090037
C14	C17	1.354393
C15	C16	1.516134
C15	H35	1.090506
C15	H34	1.089996
C16	C18	1.531104
C16	H37	1.092664
C16	H36	1.092574
C17	C21	1.428727
C17	H38	1.078341
C18	C24	1.496179
C18	H40	1.093758
C18	H39	1.093745
C19	C23	1.357841
C19	H41	1.076105
C20	H42	1.078890
C21	C22	1.351777
C21	H43	1.077902
C22	H44	1.078347
C23	H45	1.078645
C24	C25	1.327604
C24	H46	1.087517
C25	H48	1.084477
C25	H47	1.082871

Solvation input


CPCM Dielectric	-0.03541718Eh
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	-1165.02457043	Eh
Nuclear Repulsion	2346.89238488	Eh
Electronic Energy	-3511.91695531	Eh
One Electron Energy	-6249.85829192	Eh
Two Electron Energy	2737.94133661	Eh
Potential Energy	-2325.06657031	Eh
Kinetic Energy	1160.04199988	Eh
Virial Ratio	2.00429516
Dispersion correction	-0.028371144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68055	-0.03643	-0.71697
y	-16.60460	14.64423	-1.96037
z	13.27784	-11.99183	1.28601
μ [Debye]			6.23178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02457043	Eh
CPCM Dielectric	-0.03541718	Eh
Nuclear Repulsion	2346.89238488	Eh
Dispersion correction	-0.028371144	Eh

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