norflurazon_CONF3_octanol

Title:	norflurazon_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
norflurazon_CONF3_octanol
H	4.272881	1.117034	-1.777283
C	3.246363	0.879248	-1.530703
C	2.921417	0.247452	-0.335370
C	4.008641	-0.047955	0.652195
C	1.602490	-0.059116	-0.032155
C	0.603171	0.288854	-0.930467
C	0.916578	0.926091	-2.121835
H	0.133722	1.199281	-2.816760
C	2.239489	1.208716	-2.421553
F	5.133645	-0.457703	0.054547
F	3.664653	-0.993259	1.530974
F	4.330454	1.043256	1.363544
H	2.483784	1.698750	-3.354288
H	1.351383	-0.576800	0.882046
N	-0.758590	-0.027738	-0.661785
C	-1.351020	0.341963	0.549978
C	-2.729696	-0.013408	0.646078
Cl	-3.520728	0.374496	2.124500
C	-3.430822	-0.586733	-0.391402
C	-2.656150	-0.848710	-1.574250
N	-1.404568	-0.582560	-1.677563
O	-0.712241	0.923269	1.414635
H	-3.106937	-1.300635	-2.446910
N	-4.729281	-0.892355	-0.344612
H	-5.234254	-0.670052	0.498643
C	-5.498592	-1.397687	-1.457815
H	-6.522321	-1.535427	-1.122148
H	-5.130143	-2.363318	-1.806917
H	-5.511829	-0.702099	-2.299086

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082166
C2	C9	1.384181
C2	C3	1.390531
C3	C5	1.387621
C3	C4	1.498201
C4	F10	1.338174
C4	F11	1.335732
C4	F12	1.341761
C5	C6	1.388051
C5	H14	1.080192
C6	C7	1.386958
C6	N15	1.423662
C7	C9	1.385569
C7	H8	1.081858
C9	H13	1.081577
N15	C16	1.398578
N15	N21	1.325489
C16	O22	1.222124
C16	C17	1.426980
C17	Cl18	1.721027
C17	C19	1.377187
C19	C20	1.438012
C19	N24	1.334762
C20	H23	1.081194
C20	N21	1.283732
N24	H25	1.007718
N24	C26	1.444445
C26	H27	1.086124
C26	H28	1.090903
C26	H29	1.091675

Solvation input


CPCM Dielectric	-0.03178235Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
N	1.8900
Cl	2.3800
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1462.04584522	Eh
Nuclear Repulsion	1669.74887961	Eh
Electronic Energy	-3131.79472483	Eh
One Electron Energy	-5327.27740277	Eh
Two Electron Energy	2195.48267793	Eh
Potential Energy	-2919.64742364	Eh
Kinetic Energy	1457.60157841	Eh
Virial Ratio	2.00304903
Dispersion correction	-0.012115771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65092	20.35640	-3.29451
y	-3.16475	2.07899	-1.08576
z	-18.86200	15.96959	-2.89241
μ [Debye]			11.48002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1462.04584522	Eh
Final Single Point Energy	-1462.057961
CPCM Dielectric	-0.03178235	Eh
Nuclear Repulsion	1669.74887961	Eh
Dispersion correction	-0.012115771	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License