fluopicolide_CONF35_water

Title:	fluopicolide_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396860
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_CONF35_water
Cl	0.570361	2.066161	-1.004214
Cl	-4.060234	-1.649473	1.539650
Cl	-1.707239	0.056599	-2.991158
F	5.464002	-0.664535	1.233194
F	5.619362	1.093822	0.001333
F	5.679918	1.267750	2.143680
O	-2.869642	1.354419	-0.092795
N	-1.252553	-0.045862	0.666682
N	1.603470	0.346749	2.392285
C	-0.604302	0.874073	1.575428
C	0.886947	0.861346	1.399570
C	1.506484	1.359818	0.256577
C	3.605398	0.751580	1.173184
C	-2.930102	-0.910309	-0.793507
C	2.882861	1.302971	0.129874
C	-2.345571	0.252990	-0.040936
C	2.920311	0.294778	2.289890
C	5.094720	0.617822	1.130419
C	-3.758650	-1.825763	-0.155077
C	-2.726123	-1.064310	-2.159559
C	-4.356293	-2.870433	-0.839628
C	-3.308623	-2.101275	-2.868602
C	-4.123852	-2.999784	-2.199189
H	-0.829119	0.599248	2.606100
H	-1.002350	1.874012	1.410058
H	-0.946443	-1.008559	0.689015
H	3.363796	1.684041	-0.760937
H	3.448225	-0.134174	3.133591
H	-4.995291	-3.571727	-0.321558
H	-3.130902	-2.206707	-3.929728
H	-4.584400	-3.811838	-2.744626

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	1.721871
Cl2	C19	1.730356
Cl3	C20	1.728039
F4	C18	1.338421
F5	C18	1.332914
F6	C18	1.338492
O7	C16	1.220854
N8	H26	1.010439
N8	C16	1.335936
N8	C10	1.446489
N9	C11	1.328043
N9	C17	1.321838
C10	C11	1.501636
C10	H24	1.090118
C10	H25	1.088884
C11	C12	1.392384
C12	C15	1.383365
C13	C17	1.387460
C13	C18	1.495928
C13	C15	1.383686
C14	C20	1.389756
C14	C16	1.503763
C14	C19	1.390015
C15	H27	1.081692
C17	H28	1.083755
C19	C21	1.384602
C20	C22	1.384682
C21	C23	1.385340
C21	H29	1.080985
C22	C23	1.385652
C22	H30	1.081059
C23	H31	1.081220

Solvation input


CPCM Dielectric	-0.03594304Eh
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	-2403.35504900	Eh
Nuclear Repulsion	2337.85096854	Eh
Electronic Energy	-4741.20601754	Eh
One Electron Energy	-7959.20489506	Eh
Two Electron Energy	3217.99887753	Eh
Potential Energy	-4800.89722886	Eh
Kinetic Energy	2397.54217986	Eh
Virial Ratio	2.00242451
Dispersion correction	-0.016696641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.73164	17.24191	0.51027
y	-8.36027	6.14689	-2.21338
z	0.24831	-0.57445	-0.32614
μ [Debye]			5.83275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.355049	Eh
Final Single Point Energy	-2403.37174564
CPCM Dielectric	-0.03594304	Eh
Nuclear Repulsion	2337.85096854	Eh
Dispersion correction	-0.016696641	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License