fluopicolide_CONF39_gas

Title:	fluopicolide_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396910
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_CONF39_gas
Cl	1.909949	-2.096086	-0.672519
Cl	-2.575535	0.770337	-3.207213
Cl	-3.399401	-1.294441	1.680195
F	5.656816	1.794966	0.799095
F	4.717352	2.450566	2.619658
F	5.418611	0.419718	2.429333
O	-3.367709	1.814237	0.056625
N	-1.271711	0.968969	0.050232
N	1.191930	1.459785	0.856606
C	-0.331848	-0.073278	-0.243461
C	1.037400	0.292658	0.261004
C	2.119509	-0.578396	0.110878
C	3.491703	1.007067	1.235963
C	-3.087840	-0.360623	-0.821968
C	3.357315	-0.220819	0.600373
C	-2.596235	0.920991	-0.194967
C	2.374527	1.818582	1.332611
C	4.826100	1.424285	1.776791
C	-3.179671	-0.495500	-2.200628
C	-3.545518	-1.409902	-0.035990
C	-3.721379	-1.627655	-2.786564
C	-4.090769	-2.553537	-0.595428
C	-4.180778	-2.650695	-1.974012
H	-0.264134	-0.269590	-1.320087
H	-0.623476	-1.021761	0.221202
H	-0.904002	1.804219	0.486009
H	4.195897	-0.895974	0.492689
H	2.417645	2.788005	1.812320
H	-3.783784	-1.704259	-3.862701
H	-4.441343	-3.353995	0.040399
H	-4.608781	-3.537625	-2.420827

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	1.720758
Cl2	C19	1.726423
Cl3	C20	1.726260
F4	C18	1.335434
F5	C18	1.332480
F6	C18	1.336426
O7	C16	1.206797
N8	C16	1.347883
N8	H26	1.011313
N8	C10	1.433833
N9	C17	1.324331
N9	C11	1.319396
C10	H25	1.095709
C10	H24	1.096470
C10	C11	1.504405
C11	C12	1.397223
C12	C15	1.378271
C13	C17	1.384189
C13	C18	1.499060
C13	C15	1.389150
C14	C16	1.509086
C14	C19	1.388282
C14	C20	1.388603
C15	H27	1.081966
C17	H28	1.082479
C19	C21	1.385115
C20	C22	1.384980
C21	C23	1.384882
C21	H29	1.080663
C22	C23	1.384931
C22	H30	1.080699
C23	H31	1.081423

Total SCF energy

	Value	Units
Total Energy	-2403.33852002	Eh
Nuclear Repulsion	2324.02788382	Eh
Electronic Energy	-4727.36640384	Eh
One Electron Energy	-7930.76233330	Eh
Two Electron Energy	3203.39592946	Eh
Potential Energy	-4800.90913364	Eh
Kinetic Energy	2397.57061362	Eh
Virial Ratio	2.00240573
Dispersion correction	-0.016845333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.74797	17.62048	0.87250
y	-6.57069	4.93920	-1.63149
z	-6.72941	6.17488	-0.55453
μ [Debye]			4.90938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33852002	Eh
Final Single Point Energy	-2403.35536536
Nuclear Repulsion	2324.02788382	Eh
Dispersion correction	-0.016845333	Eh

Report data

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