bixafen_CONF28_water

Title:	bixafen_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423297
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_CONF28_water
Cl	-0.649882	2.619994	2.111224
Cl	1.170950	4.872407	0.880128
F	5.307944	-3.152585	0.368975
F	-3.676625	-3.288921	-1.306814
F	-5.343705	-2.458506	-0.162149
O	-0.987944	-2.847382	0.200106
N	0.279515	-1.284526	-0.848879
N	-3.313072	0.909791	-0.530970
N	-4.154009	-0.110321	-0.388591
C	2.507852	-0.902824	0.018231
C	1.550304	-1.783416	-0.502787
C	-2.035847	-0.858281	-0.482863
C	2.190232	0.521874	0.259041
C	-3.399694	-1.185305	-0.348602
C	-0.890011	-1.761928	-0.352595
C	-2.038764	0.519040	-0.598930
C	3.788351	-1.374893	0.290965
C	1.873421	-3.119026	-0.708598
C	1.084262	0.882968	1.025425
C	2.987582	1.526827	-0.281417
C	4.075682	-2.707440	0.084390
C	3.138007	-3.594464	-0.403334
C	-3.991276	-2.544931	-0.207062
C	-3.812996	2.264684	-0.580667
C	0.763324	2.216691	1.212778
C	2.680268	2.861203	-0.077701
C	1.561344	3.212685	0.660274
H	0.261865	-0.380375	-1.295698
H	-1.238874	1.231924	-0.719240
H	4.544797	-0.711237	0.689760
H	1.145132	-3.793095	-1.134784
H	0.469976	0.126838	1.496117
H	3.848453	1.272005	-0.884800
H	-3.648008	-3.079691	0.676585
H	3.390359	-4.634039	-0.562631
H	-4.452978	2.453762	0.276967
H	-2.973164	2.951841	-0.553496
H	-4.376003	2.431041	-1.495961
H	3.304388	3.631839	-0.508213

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	1.722501
Cl2	C27	1.719134
F3	C21	1.340751
F4	C23	1.364544
F5	C23	1.355932
O6	C15	1.221998
N7	H28	1.008686
N7	C15	1.357204
N7	C11	1.408395
N8	N9	1.329690
N8	C16	1.334603
N8	C24	1.445036
N9	C14	1.313842
C10	C17	1.391729
C10	C11	1.401357
C10	C13	1.479404
C11	C18	1.389466
C12	C14	1.408918
C12	C15	1.465090
C12	C16	1.382206
C13	C19	1.393163
C13	C20	1.392046
C14	C23	1.489492
C16	H29	1.078194
C17	H30	1.082445
C17	C21	1.378736
C18	C22	1.385065
C18	H31	1.080004
C19	H32	1.081957
C19	C25	1.384529
C20	C26	1.384378
C20	H33	1.081714
C21	C22	1.379826
C22	H35	1.081561
C23	H34	1.088409
C24	H37	1.085468
C24	H38	1.087389
C24	H36	1.086675
C25	C27	1.390719
C26	H39	1.081086
C26	C27	1.385690

Solvation input


CPCM Dielectric	-0.04172227Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.71844497	Eh
Nuclear Repulsion	2762.61437936	Eh
Electronic Energy	-4915.33282433	Eh
One Electron Energy	-8451.84763659	Eh
Two Electron Energy	3536.51481227	Eh
Potential Energy	-4299.37343640	Eh
Kinetic Energy	2146.65499142	Eh
Virial Ratio	2.00282461
Dispersion correction	-0.022301458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27886	-1.26091	2.01795
y	-0.10558	3.12447	3.01890
z	-7.43928	6.38474	-1.05455
μ [Debye]			9.61121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71844497	Eh
Final Single Point Energy	-2152.74074643
CPCM Dielectric	-0.04172227	Eh
Nuclear Repulsion	2762.61437936	Eh
Dispersion correction	-0.022301458	Eh

Report data

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