fluopicolide_CONF38_water

Title:	fluopicolide_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396858
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF38_water
Cl	0.734678	1.928082	-1.339492
Cl	-4.620874	-0.674336	1.376373
Cl	-1.125844	-0.829209	-2.705819
F	5.479835	0.006844	-0.024199
F	5.704402	1.562231	1.442501
F	5.383316	-0.466817	2.071565
O	-2.694176	1.479599	-0.626146
N	-1.336525	0.215578	0.685755
N	1.490746	0.686551	2.327684
C	-0.630492	1.288210	1.352415
C	0.857216	1.107303	1.241043
C	1.554727	1.346876	0.057921
C	3.553309	0.673271	1.144859
C	-2.931146	-0.877836	-0.710312
C	2.917594	1.130119	0.000923
C	-2.305840	0.397495	-0.216076
C	2.797293	0.476193	2.289042
C	5.031473	0.440268	1.157270
C	-4.027149	-1.431836	-0.060746
C	-2.482443	-1.497318	-1.869715
C	-4.654753	-2.571464	-0.534227
C	-3.091032	-2.637136	-2.366980
C	-4.178167	-3.167391	-1.690884
H	-0.894726	1.301778	2.409558
H	-0.945336	2.237980	0.924548
H	-1.137058	-0.727522	0.988599
H	3.461715	1.314995	-0.916118
H	3.249130	0.136992	3.212266
H	-5.504591	-2.987103	-0.010945
H	-2.723387	-3.105254	-3.269325
H	-4.661509	-4.056706	-2.071192

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	C12	1.721349
Cl2	C19	1.729632
Cl3	C20	1.727947
F4	C18	1.335947
F5	C18	1.339026
F6	C18	1.335115
O7	C16	1.220619
N8	C16	1.336400
N8	H26	1.010415
N8	C10	1.446879
N9	C11	1.326341
N9	C17	1.323937
C10	H25	1.088237
C10	C11	1.502799
C10	H24	1.089750
C11	C12	1.394164
C12	C15	1.381173
C13	C18	1.496467
C13	C17	1.385480
C13	C15	1.386158
C14	C19	1.389271
C14	C16	1.503910
C14	C20	1.388995
C15	H27	1.082225
C17	H28	1.082385
C19	C21	1.384494
C20	C22	1.384499
C21	C23	1.385683
C21	H29	1.081113
C22	H30	1.080983
C22	C23	1.385691
C23	H31	1.081265

Solvation input


CPCM Dielectric	-0.03572649Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2403.35525674	Eh
Nuclear Repulsion	2345.31183928	Eh
Electronic Energy	-4748.66709601	Eh
One Electron Energy	-7974.20182146	Eh
Two Electron Energy	3225.53472545	Eh
Potential Energy	-4800.89823797	Eh
Kinetic Energy	2397.54298124	Eh
Virial Ratio	2.00242426
Dispersion correction	-0.016841573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24384	17.52567	0.28182
y	-7.08986	4.86120	-2.22866
z	1.54009	-1.15834	0.38176
μ [Debye]			5.79178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35525674	Eh
Final Single Point Energy	-2403.37209831
CPCM Dielectric	-0.03572649	Eh
Nuclear Repulsion	2345.31183928	Eh
Dispersion correction	-0.016841573	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License