fluopicolide_CONF45_gas

Title:	fluopicolide_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396908
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_CONF45_gas
Cl	1.644080	-2.303513	0.646164
Cl	-1.977219	-0.382864	-3.426569
Cl	-3.873110	-0.276502	1.595536
F	5.707833	1.482339	0.572542
F	4.814242	2.989803	1.824061
F	5.274766	1.045849	2.632822
O	-3.151538	1.927007	-1.008359
N	-1.198476	1.006296	-0.342727
N	1.247154	1.607362	0.429537
C	-0.372534	-0.129746	-0.057197
C	0.996765	0.313076	0.377605
C	1.981421	-0.617979	0.717165
C	3.465624	1.186458	1.158175
C	-3.033280	-0.433434	-0.954171
C	3.226944	-0.181071	1.111121
C	-2.474119	0.956396	-0.773446
C	2.439547	2.044215	0.805173
C	4.821131	1.685581	1.551339
C	-2.912227	-1.101622	-2.165059
C	-3.751386	-1.053822	0.059343
C	-3.499717	-2.337853	-2.376587
C	-4.347451	-2.290547	-0.124188
C	-4.221775	-2.922987	-1.349824
H	-0.259481	-0.779918	-0.932357
H	-0.801806	-0.755082	0.734079
H	-0.778670	1.917811	-0.217363
H	3.991727	-0.898666	1.377690
H	2.567342	3.118904	0.823341
H	-3.393224	-2.832704	-3.331419
H	-4.902527	-2.749136	0.681724
H	-4.687824	-3.886393	-1.505002

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	1.720426
Cl2	C19	1.726922
Cl3	C20	1.725958
F4	C18	1.336260
F5	C18	1.332449
F6	C18	1.335907
O7	C16	1.206717
N8	H26	1.011342
N8	C16	1.347321
N8	C10	1.433283
N9	C17	1.324290
N9	C11	1.319306
C10	H24	1.096088
C10	C11	1.503371
C10	H25	1.096101
C11	C12	1.397037
C12	C15	1.377468
C13	C18	1.497031
C13	C17	1.383182
C13	C15	1.388999
C14	C20	1.388441
C14	C16	1.508957
C14	C19	1.388301
C15	H27	1.082079
C17	H28	1.082413
C19	C21	1.384975
C20	C22	1.385087
C21	H29	1.080705
C21	C23	1.384916
C22	C23	1.384904
C22	H30	1.080698
C23	H31	1.081403

Total SCF energy

	Value	Units
Total Energy	-2403.33854454	Eh
Nuclear Repulsion	2325.80625647	Eh
Electronic Energy	-4729.14480101	Eh
One Electron Energy	-7934.31143018	Eh
Two Electron Energy	3205.16662917	Eh
Potential Energy	-4800.92622627	Eh
Kinetic Energy	2397.58768174	Eh
Virial Ratio	2.00239860
Dispersion correction	-0.016869048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.79176	17.51894	0.72718
y	-7.53680	5.76326	-1.77353
z	-5.32948	5.60256	0.27309
μ [Debye]			4.92138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33854454	Eh
Final Single Point Energy	-2403.35541358
Nuclear Repulsion	2325.80625647	Eh
Dispersion correction	-0.016869048	Eh

Report data

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