pefurazoate_CONF1762_octanol

Title:	pefurazoate_CONF1762_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435474
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_CONF1762_octanol
O	0.758638	-1.608959	0.678552
O	-2.458210	0.256098	-1.392193
O	0.417841	-0.524898	-1.243779
O	-0.685373	2.776937	-1.841508
N	-0.229247	1.762837	0.147808
N	1.489889	2.560380	-1.233156
N	3.397153	2.602772	-2.326612
C	0.640570	0.765164	0.764163
C	0.432134	0.634935	2.270115
C	-1.660404	1.645704	0.438813
C	0.558178	-0.530595	-0.046263
C	0.099104	2.365658	-1.020481
C	0.623448	1.957718	2.995711
C	-2.251356	0.380004	-0.064453
C	0.807522	-2.877747	0.002934
C	1.232262	-3.924606	1.006077
C	-2.556671	-0.786845	0.557210
C	0.235665	-4.174108	2.139302
C	2.410669	3.130291	-0.382981
C	2.141699	2.273650	-2.391995
C	-2.970510	-1.691408	-0.464993
C	-2.882807	-1.000222	-1.624435
C	3.575519	3.148073	-1.082579
C	-1.034700	-4.807203	1.668817
C	-2.258767	-4.353844	1.910431
H	1.677810	1.085003	0.636111
H	-0.541804	0.204114	2.508920
H	1.169860	-0.077146	2.639583
H	-2.169524	2.517273	0.031137
H	-1.799951	1.688841	1.517724
H	-0.088242	2.721426	2.679561
H	0.497390	1.821916	4.069863
H	1.627045	2.355434	2.834782
H	1.525950	-2.828153	-0.817622
H	-0.176513	-3.097339	-0.418800
H	2.206177	-3.653115	1.420998
H	1.389589	-4.852820	0.449353
H	-2.489722	-0.981567	1.615638
H	0.022282	-3.247555	2.677688
H	0.713582	-4.845885	2.859683
H	2.151632	3.498865	0.595458
H	1.644812	1.807600	-3.228382
H	-3.280190	-2.716985	-0.348914
H	-3.092734	-1.258178	-2.650306
H	4.530731	3.530974	-0.759312
H	-0.920261	-5.722658	1.092413
H	-3.136982	-4.879972	1.557012
H	-2.433306	-3.450260	2.483376

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	1.438288
O1	C11	1.314690
O2	C14	1.349457
O2	C22	1.346313
O3	C11	1.205724
O4	C12	1.207742
N5	C10	1.465133
N5	C12	1.355030
N5	C8	1.460078
N6	C20	1.360139
N6	C19	1.376747
N6	C12	1.420363
N7	C20	1.299523
N7	C23	1.369958
C8	H26	1.092960
C8	C9	1.525876
C8	C11	1.530546
C9	H28	1.089865
C9	C13	1.520804
C9	H27	1.091416
C10	H30	1.088753
C10	H29	1.088593
C10	C14	1.484755
C13	H33	1.091459
C13	H32	1.090016
C13	H31	1.090735
C14	C17	1.356915
C15	H34	1.091747
C15	C16	1.510832
C15	H35	1.092888
C16	H36	1.092876
C16	H37	1.093743
C16	C18	1.529593
C17	H38	1.078271
C17	C21	1.426323
C18	C24	1.495324
C18	H39	1.092654
C18	H40	1.094823
C19	H41	1.077168
C19	C23	1.358907
C20	H42	1.078723
C21	C22	1.352677
C21	H43	1.077583
C22	H44	1.078435
C23	H45	1.078677
C24	C25	1.327498
C24	H46	1.087840
C25	H47	1.083041
C25	H48	1.084064

Solvation input


CPCM Dielectric	-0.03949788Eh
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	-1165.02410084	Eh
Nuclear Repulsion	2377.63006086	Eh
Electronic Energy	-3542.65416170	Eh
One Electron Energy	-6312.11277219	Eh
Two Electron Energy	2769.45861049	Eh
Potential Energy	-2325.07544583	Eh
Kinetic Energy	1160.05134499	Eh
Virial Ratio	2.00428667
Dispersion correction	-0.029525328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81897	0.47015	-0.34883
y	-18.85714	16.89188	-1.96526
z	22.21981	-18.67097	3.54884
μ [Debye]			10.34927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02410084	Eh
Final Single Point Energy	-1165.05362617
CPCM Dielectric	-0.03949788	Eh
Nuclear Repulsion	2377.63006086	Eh
Dispersion correction	-0.029525328	Eh

Report data

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