Clofentezine_CONF2_octanol

Title:	Clofentezine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343113
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl2N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Clofentezine_CONF2_octanol
Cl	-2.761199	-0.316320	2.611745
Cl	2.762022	2.606356	-0.362999
N	-0.673408	-0.997793	0.638672
N	0.618951	-0.999489	0.672626
N	-0.618457	0.656263	-1.012062
N	0.673950	0.622163	-1.009973
C	-2.740263	0.018251	-0.105696
C	2.740779	-0.104636	0.019336
C	-1.277174	-0.099522	-0.136747
C	1.277720	-0.137524	-0.098365
C	-3.498622	-0.102097	1.062247
C	3.499351	1.060934	-0.120682
C	-3.411867	0.282838	-1.301518
C	3.411991	-1.295815	0.305264
C	-4.879873	0.012945	1.027367
C	4.880537	1.027879	-0.004150
C	-4.789094	0.396142	-1.341813
C	4.789070	-1.334183	0.420860
C	-5.524456	0.254232	-0.174484
C	5.524696	-0.169628	0.259061
H	-2.839535	0.386299	-2.213582
H	2.839437	-2.205850	0.424202
H	-5.450343	-0.075877	1.941884
H	5.451319	1.940504	-0.108948
H	-5.285448	0.591834	-2.282604
H	5.285116	-2.271399	0.633756
H	-6.602884	0.339312	-0.191260
H	6.603044	-0.185023	0.345436

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.729343
Cl2	C12	1.729364
N3	N4	1.292806
N3	C9	1.331427
N4	C10	1.330935
N5	C9	1.330900
N5	N6	1.292858
N6	C10	1.331425
C7	C9	1.468150
C7	C11	1.397742
C7	C13	1.396799
C8	C10	1.468154
C8	C12	1.397709
C8	C14	1.396849
C11	C15	1.386472
C12	C16	1.386487
C13	C17	1.382467
C13	H21	1.081725
C14	C18	1.382455
C14	H22	1.081725
C15	C19	1.384974
C15	H23	1.081511
C16	H24	1.081508
C16	C20	1.385007
C17	C19	1.386922
C17	H25	1.081550
C18	H26	1.081555
C18	C20	1.386908
C19	H27	1.081909
C20	H28	1.081911

Solvation input


CPCM Dielectric	-0.01848584Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1677.71175161	Eh
Nuclear Repulsion	1631.98498779	Eh
Electronic Energy	-3309.69673940	Eh
One Electron Energy	-5541.02941139	Eh
Two Electron Energy	2231.33267199	Eh
Potential Energy	-3351.02770740	Eh
Kinetic Energy	1673.31595579	Eh
Virial Ratio	2.00262700
Dispersion correction	-0.011835614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00168	0.00165	-0.00003
y	-5.54220	5.13814	-0.40406
z	-5.43851	5.04283	-0.39568
μ [Debye]			1.43746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.71175161	Eh
Final Single Point Energy	-1677.72358723
CPCM Dielectric	-0.01848584	Eh
Nuclear Repulsion	1631.98498779	Eh
Dispersion correction	-0.011835614	Eh

Report data

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