bixafen_CONF16_octanol

Title:	bixafen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423327
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF16_octanol
Cl	-0.428808	2.912389	1.623169
Cl	0.642437	4.576229	-0.827970
F	5.281166	-3.108762	0.000954
F	-1.632172	-0.504385	2.558900
F	-2.309270	-2.488823	1.969138
O	-0.222471	-0.897016	-1.972988
N	-0.080807	-1.875088	0.055861
N	-4.011414	0.295755	-0.911893
N	-4.037934	-0.069637	0.361260
C	2.247442	-1.151036	-0.140565
C	1.294808	-2.168488	0.005580
C	-2.101115	-0.719515	-0.586255
C	1.864422	0.269202	-0.281133
C	-2.895202	-0.682787	0.586099
C	-0.738051	-1.176382	-0.903967
C	-2.879337	-0.064738	-1.520058
C	3.596924	-1.490860	-0.159871
C	1.706823	-3.487161	0.149947
C	1.021598	0.878547	0.641301
C	2.337252	1.014859	-1.356634
C	3.973956	-2.808468	-0.002680
C	3.051468	-3.820340	0.160298
C	-2.665461	-1.165622	1.969937
C	-5.111056	1.037626	-1.487290
C	0.639004	2.199358	0.475878
C	1.968312	2.337953	-1.516744
C	1.111082	2.934479	-0.605464
H	-0.605319	-2.302567	0.801700
H	-2.687626	0.160853	-2.556709
H	4.351848	-0.721558	-0.262812
H	0.964547	-4.268560	0.250682
H	0.653217	0.328775	1.495478
H	2.983408	0.555929	-2.093375
H	-3.555412	-1.052166	2.588553
H	3.369677	-4.847259	0.280292
H	-5.504596	0.518335	-2.358047
H	-5.893653	1.125665	-0.740616
H	-4.784001	2.033598	-1.779098
H	2.336003	2.905280	-2.360783

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	C25	1.721892
Cl2	C27	1.721767
F3	C21	1.341263
F4	C23	1.360808
F5	C23	1.370304
O6	C15	1.219292
N7	C15	1.356993
N7	H28	1.007039
N7	C11	1.407455
N8	C24	1.445914
N8	N9	1.324814
N8	C16	1.334698
N9	C14	1.316185
C10	C11	1.401456
C10	C17	1.391745
C10	C13	1.477680
C11	C18	1.389063
C12	C14	1.416452
C12	C15	1.472281
C12	C16	1.380707
C13	C19	1.390158
C13	C20	1.391501
C14	C23	1.483549
C16	H29	1.078095
C17	H30	1.082743
C17	C21	1.379476
C18	C22	1.385347
C18	H31	1.082454
C19	C25	1.385022
C19	H32	1.080543
C20	H33	1.082091
C20	C26	1.382870
C21	C22	1.378924
C22	H35	1.081766
C23	H34	1.089757
C24	H37	1.085233
C24	H38	1.088153
C24	H36	1.087545
C25	C27	1.390166
C26	H39	1.081415
C26	C27	1.386044

Solvation input


CPCM Dielectric	-0.02938915Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72768969	Eh
Nuclear Repulsion	2850.61386500	Eh
Electronic Energy	-5003.34155469	Eh
One Electron Energy	-8630.13621802	Eh
Two Electron Energy	3626.79466333	Eh
Potential Energy	-4299.38019964	Eh
Kinetic Energy	2146.65250995	Eh
Virial Ratio	2.00283007
Dispersion correction	-0.022923343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54737	7.71494	-1.83243
y	-9.77555	9.24644	-0.52910
z	-11.81131	11.27958	-0.53172
μ [Debye]			5.03281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72768969	Eh
Final Single Point Energy	-2152.75061304
CPCM Dielectric	-0.02938915	Eh
Nuclear Repulsion	2850.613865	Eh
Dispersion correction	-0.022923343	Eh

Report data

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