fluopicolide_CONF34_water

Title:	fluopicolide_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396861
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_CONF34_water
Cl	1.219309	3.889053	0.303627
Cl	-3.984583	-0.967892	1.832936
Cl	-1.970527	-1.337815	-3.141586
F	5.775259	1.547244	1.310560
F	5.174726	-0.371008	2.073482
F	5.660715	-0.150514	-0.006078
O	-3.150954	1.081019	-0.732564
N	-1.168230	0.146627	-0.196117
N	1.446710	-0.044717	0.263163
C	-0.473972	1.402771	-0.086220
C	0.983236	1.194125	0.200752
C	1.832372	2.281303	0.395374
C	3.629948	0.771051	0.731787
C	-3.028709	-1.286121	-0.665571
C	3.170427	2.076419	0.665920
C	-2.453658	0.094865	-0.534901
C	2.727748	-0.260007	0.519309
C	5.063395	0.455051	1.027377
C	-3.795409	-1.840799	0.352356
C	-2.896921	-2.009415	-1.844288
C	-4.403128	-3.076859	0.214598
C	-3.495180	-3.247005	-2.011210
C	-4.247720	-3.772922	-0.973625
H	-0.914559	2.013083	0.707217
H	-0.577484	1.976587	-1.012484
H	-0.632283	-0.703845	-0.085571
H	3.826613	2.921881	0.820771
H	3.038023	-1.297459	0.555374
H	-4.991932	-3.491076	1.020993
H	-3.379951	-3.791797	-2.937767
H	-4.721933	-4.737314	-1.092990

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	1.723115
Cl2	C19	1.729124
Cl3	C20	1.729808
F4	C18	1.334102
F5	C18	1.337574
F6	C18	1.338480
O7	C16	1.223843
N8	H26	1.011317
N8	C16	1.330330
N8	C10	1.439434
N9	C11	1.324172
N9	C17	1.324016
C10	C11	1.499780
C10	H25	1.094507
C10	H24	1.093682
C11	C12	1.393150
C12	C15	1.380422
C13	C18	1.497331
C13	C17	1.386432
C13	C15	1.385454
C14	C19	1.389846
C14	C16	1.501626
C14	C20	1.389207
C15	H27	1.081372
C17	H28	1.083456
C19	C21	1.384249
C20	C22	1.384704
C21	C23	1.385832
C21	H29	1.080990
C22	H30	1.081011
C22	C23	1.385456
C23	H31	1.081285

Solvation input


CPCM Dielectric	-0.03266811Eh
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	-2403.35858495	Eh
Nuclear Repulsion	2279.80048396	Eh
Electronic Energy	-4683.15906891	Eh
One Electron Energy	-7842.87948393	Eh
Two Electron Energy	3159.72041502	Eh
Potential Energy	-4800.88537124	Eh
Kinetic Energy	2397.52678630	Eh
Virial Ratio	2.00243242
Dispersion correction	-0.015550116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92365	18.04172	1.11807
y	-9.73030	8.07206	-1.65824
z	-3.67473	3.94842	0.27369
μ [Debye]			5.13087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35858495	Eh
Final Single Point Energy	-2403.37413506
CPCM Dielectric	-0.03266811	Eh
Nuclear Repulsion	2279.80048396	Eh
Dispersion correction	-0.015550116	Eh

Report data

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