fluopicolide_CONF33_gas

Title:	fluopicolide_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396913
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_CONF33_gas
Cl	0.137160	1.881587	1.532715
Cl	-2.577908	-0.469114	2.188765
Cl	-3.201133	-1.189065	-3.109017
F	5.736686	1.812033	0.873912
F	5.101681	0.103203	2.014469
F	5.866717	-0.155163	0.016522
O	-2.804934	1.432590	-0.564372
N	-0.969594	0.195607	-1.072464
N	2.239296	0.759468	-1.607465
C	-0.109269	1.280928	-1.476624
C	1.240956	1.146334	-0.829017
C	1.439558	1.376827	0.534645
C	3.727955	0.792972	0.245993
C	-2.977721	-0.929808	-0.434322
C	2.696391	1.201881	1.079701
C	-2.256317	0.366999	-0.694483
C	3.447179	0.587700	-1.095465
C	5.115800	0.632254	0.787957
C	-3.219389	-1.364436	0.863756
C	-3.487559	-1.689648	-1.480002
C	-3.946679	-2.515743	1.116868
C	-4.220855	-2.842561	-1.251921
C	-4.448532	-3.246305	0.052569
H	-0.595645	2.215084	-1.197127
H	0.033529	1.283548	-2.558939
H	-0.639076	-0.742414	-1.227060
H	2.856988	1.380385	2.134727
H	4.215641	0.268864	-1.788784
H	-4.118404	-2.832926	2.135620
H	-4.609012	-3.411254	-2.084827
H	-5.021935	-4.143301	0.242258

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	1.716731
Cl2	C19	1.723006
Cl3	C20	1.728095
F4	C18	1.335951
F5	C18	1.335824
F6	C18	1.333797
O7	C16	1.205568
N8	C16	1.351999
N8	H26	1.006492
N8	C10	1.442715
N9	C11	1.323756
N9	C17	1.323114
C10	H24	1.089646
C10	C11	1.503535
C10	H25	1.091698
C11	C12	1.397191
C12	C15	1.381058
C13	C18	1.498556
C13	C17	1.385814
C13	C15	1.387948
C14	C19	1.390076
C14	C16	1.506591
C14	C20	1.389510
C15	H27	1.082005
C17	H28	1.082997
C19	C21	1.385108
C20	C22	1.385263
C21	C23	1.385031
C21	H29	1.080717
C22	C23	1.384392
C22	H30	1.080653
C23	H31	1.081376

Total SCF energy

	Value	Units
Total Energy	-2403.33778317	Eh
Nuclear Repulsion	2341.30860626	Eh
Electronic Energy	-4744.64638942	Eh
One Electron Energy	-7965.92023505	Eh
Two Electron Energy	3221.27384563	Eh
Potential Energy	-4800.92955247	Eh
Kinetic Energy	2397.59176930	Eh
Virial Ratio	2.00239658
Dispersion correction	-0.016708321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.32731	15.36261	0.03531
y	-7.53364	6.16837	-1.36527
z	-7.60269	7.58888	-0.01381
μ [Debye]			3.47159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33778317	Eh
Final Single Point Energy	-2403.35449149
Nuclear Repulsion	2341.30860626	Eh
Dispersion correction	-0.016708321	Eh

Report data

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