pefurazoate_CONF1065_octanol

Title:	pefurazoate_CONF1065_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211073
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_CONF1065_octanol
O	0.280231	-1.758474	0.436252
O	-2.614575	0.284785	-1.610252
O	0.153985	-0.779749	-1.563284
O	-0.430909	3.841267	-0.788961
N	-0.278666	1.656526	-0.185186
N	1.519231	2.780561	-1.216783
N	3.496421	3.608350	-1.719663
C	0.558372	0.597012	0.367714
C	0.486343	0.529556	1.895102
C	-1.696583	1.627815	0.185336
C	0.282825	-0.716960	-0.366089
C	0.194387	2.805697	-0.714900
C	0.822292	1.861784	2.546649
C	-2.375862	0.398249	-0.285568
C	0.039709	-3.056350	-0.131382
C	-0.299616	-4.008300	0.991548
C	-2.819965	-0.709431	0.357365
C	0.825534	-4.212913	2.005854
C	2.135497	1.850847	-2.028832
C	2.387094	3.824951	-1.083429
C	-3.358422	-1.568068	-0.647268
C	-3.196449	-0.911116	-1.818843
C	3.347438	2.386106	-2.323285
C	0.448925	-5.211654	3.052967
C	0.385978	-4.962745	4.355488
H	1.599018	0.826827	0.126427
H	-0.486523	0.172572	2.238743
H	1.212973	-0.214310	2.222936
H	-2.178177	2.509119	-0.233418
H	-1.809804	1.699484	1.268291
H	0.862829	1.750596	3.630224
H	1.796968	2.232287	2.222866
H	0.085187	2.637567	2.334383
H	0.933134	-3.381816	-0.670984
H	-0.784978	-3.001425	-0.843580
H	-0.548359	-4.961464	0.520373
H	-1.207389	-3.668833	1.498335
H	-2.766901	-0.895163	1.418381
H	1.092437	-3.265488	2.479686
H	1.716983	-4.564697	1.474594
H	1.654847	0.941033	-2.344433
H	2.149988	4.695960	-0.492903
H	-3.800848	-2.541583	-0.512028
H	-3.448216	-1.156172	-2.838494
H	4.118775	1.958954	-2.944725
H	0.201603	-6.208598	2.695705
H	0.095654	-5.726732	5.065891
H	0.618793	-3.985144	4.763413

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	1.436851
O1	C11	1.314728
O2	C14	1.350794
O2	C22	1.346205
O3	C11	1.205744
O4	C12	1.211976
N5	C10	1.465810
N5	C8	1.459075
N5	C12	1.350915
N6	C12	1.416944
N6	C19	1.379701
N6	C20	1.364449
N7	C23	1.371290
N7	C20	1.297041
C8	C9	1.530573
C8	C11	1.530005
C8	H26	1.092693
C9	C13	1.520594
C9	H27	1.091785
C9	H28	1.090322
C10	C14	1.481554
C10	H30	1.091214
C10	H29	1.088110
C13	H32	1.091834
C13	H33	1.090972
C13	H31	1.090019
C14	C17	1.355561
C15	C16	1.510736
C15	H34	1.093301
C15	H35	1.091032
C16	C18	1.528609
C16	H37	1.093674
C16	H36	1.091971
C17	C21	1.427053
C17	H38	1.078456
C18	C24	1.495247
C18	H40	1.095751
C18	H39	1.092414
C19	C23	1.357205
C19	H41	1.076285
C20	H42	1.078701
C21	C22	1.352926
C21	H43	1.077851
C22	H44	1.078484
C23	H45	1.078706
C24	C25	1.327584
C24	H46	1.087521
C25	H48	1.084578
C25	H47	1.082883

Solvation input


CPCM Dielectric	-0.03693989Eh
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	-1165.02642963	Eh
Nuclear Repulsion	2321.07906424	Eh
Electronic Energy	-3486.10549387	Eh
One Electron Energy	-6198.19923146	Eh
Two Electron Energy	2712.09373759	Eh
Potential Energy	-2325.06624795	Eh
Kinetic Energy	1160.03981832	Eh
Virial Ratio	2.00429866
Dispersion correction	-0.027682926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79626	-1.82674	-1.03048
y	-22.58296	19.36326	-3.21970
z	21.61518	-19.58335	2.03183
μ [Debye]			10.02535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02642963	Eh
Final Single Point Energy	-1165.05411256
CPCM Dielectric	-0.03693989	Eh
Nuclear Repulsion	2321.07906424	Eh
Dispersion correction	-0.027682926	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License