Chlorfenapyr_CONF1_water

Title:	Chlorfenapyr_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343169
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF1_water
Br	-3.237921	-1.680169	-0.218726
Cl	6.413835	-0.569931	0.481753
F	-2.621124	2.649290	-0.554031
F	-3.869203	1.199686	0.416167
F	-2.530990	2.414152	1.578781
O	1.246343	2.526557	-0.574223
N	-0.254458	0.983253	0.416944
N	0.204173	-3.641337	-0.362914
C	0.469302	-0.146900	0.248135
C	-1.598949	0.699543	0.284425
C	-0.414637	-1.181249	0.004187
C	0.374057	2.317571	0.475198
C	-1.721948	-0.641220	0.032188
C	1.930626	-0.228491	0.315633
C	-2.655764	1.738576	0.429204
C	2.634132	-0.786564	-0.748948
C	2.628965	0.203764	1.440922
C	0.670813	2.858849	-1.836163
C	4.014164	-0.897530	-0.702540
C	4.008513	0.102848	1.495508
C	-0.067871	-2.531778	-0.194764
C	4.689873	-0.445350	0.419569
C	0.215342	1.663797	-2.649939
H	-0.407938	3.074639	0.514500
H	0.942700	2.384970	1.399932
H	2.108060	-1.122994	-1.633128
H	2.100099	0.610354	2.292990
H	-0.149757	3.570649	-1.697180
H	1.461976	3.380957	-2.375281
H	4.550970	-1.325618	-1.537795
H	4.540617	0.442924	2.373160
H	-0.033362	2.003241	-3.656328
H	1.007250	0.919379	-2.740198
H	-0.674206	1.178617	-2.248398

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.854871
Cl2	C22	1.729576
F3	C15	1.340653
F4	C15	1.327783
F5	C15	1.339216
O6	C18	1.426235
O6	C12	1.380523
N7	C9	1.352616
N7	C10	1.380474
N7	C12	1.476086
N8	C21	1.154731
C9	C14	1.465156
C9	C11	1.382294
C10	C13	1.369817
C10	C15	1.489097
C11	C13	1.414736
C11	C21	1.408459
C12	H24	1.089134
C12	H25	1.087672
C14	C17	1.393125
C14	C16	1.392731
C16	C19	1.385264
C16	H26	1.082456
C17	H27	1.082143
C17	C20	1.384311
C18	H29	1.090497
C18	C23	1.515861
C18	H28	1.095130
C19	H30	1.081236
C19	C22	1.385705
C20	C22	1.386513
C20	H31	1.081230
C23	H32	1.090823
C23	H34	1.089922
C23	H33	1.090607

Solvation input


CPCM Dielectric	-0.02952162Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
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	-4097.00737315	Eh
Nuclear Repulsion	2624.68906679	Eh
Electronic Energy	-6721.69643994	Eh
One Electron Energy	-10894.86634157	Eh
Two Electron Energy	4173.16990163	Eh
Potential Energy	-8185.58094588	Eh
Kinetic Energy	4088.57357273	Eh
Virial Ratio	2.00206277
Dispersion correction	-0.021039033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.43161	-44.26222	0.16939
y	24.88553	-21.90371	2.98182
z	-8.71151	8.79194	0.08043
μ [Debye]			7.59416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00737315	Eh
Final Single Point Energy	-4097.02841218
CPCM Dielectric	-0.02952162	Eh
Nuclear Repulsion	2624.68906679	Eh
Dispersion correction	-0.021039033	Eh

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