fluopicolide_CONF14_gas

Title:	fluopicolide_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396922
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_CONF14_gas
Cl	1.269679	3.863326	0.706522
Cl	-5.099630	-0.106623	0.059606
Cl	-0.479341	-1.857341	-2.068465
F	4.982933	-1.183083	1.068965
F	5.612321	0.812433	0.551297
F	5.157908	0.323870	2.595448
O	-2.464273	1.160024	-1.641223
N	-1.497299	0.377219	0.260172
N	1.068296	-0.066762	0.872700
C	-0.714434	1.542511	0.546626
C	0.740579	1.206421	0.746739
C	1.713753	2.204849	0.826547
C	3.359841	0.513805	1.110567
C	-2.848362	-1.103129	-1.032332
C	3.036556	1.859647	1.002906
C	-2.250524	0.268404	-0.856662
C	2.333735	-0.413689	1.048538
C	4.784746	0.108986	1.329661
C	-4.166924	-1.356720	-0.674751
C	-2.120968	-2.135550	-1.611248
C	-4.746004	-2.598314	-0.877751
C	-2.678826	-3.385423	-1.826346
C	-3.994733	-3.607212	-1.457331
H	-1.085806	2.055602	1.441418
H	-0.832763	2.247946	-0.276599
H	-1.268722	-0.462632	0.767153
H	3.794925	2.630148	1.047743
H	2.526600	-1.475409	1.137789
H	-5.772555	-2.769119	-0.586844
H	-2.090149	-4.170731	-2.278578
H	-4.439912	-4.578970	-1.621226

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	1.721091
Cl2	C19	1.723938
Cl3	C20	1.726669
F4	C18	1.332923
F5	C18	1.336252
F6	C18	1.337027
O7	C16	1.206736
N8	H26	1.007287
N8	C16	1.351483
N8	C10	1.432773
N9	C17	1.323863
N9	C11	1.320704
C10	H25	1.090569
C10	C11	1.506673
C10	H24	1.096281
C11	C12	1.396530
C12	C15	1.378432
C13	C15	1.388306
C13	C18	1.497409
C13	C17	1.384553
C14	C19	1.389524
C14	C16	1.506444
C14	C20	1.389294
C15	H27	1.082038
C17	H28	1.082780
C19	C21	1.384954
C20	C22	1.385516
C21	C23	1.384990
C21	H29	1.080559
C22	H30	1.080631
C22	C23	1.384548
C23	H31	1.081369

Total SCF energy

	Value	Units
Total Energy	-2403.34100112	Eh
Nuclear Repulsion	2313.65933082	Eh
Electronic Energy	-4717.00033193	Eh
One Electron Energy	-7910.62823282	Eh
Two Electron Energy	3193.62790089	Eh
Potential Energy	-4800.92484916	Eh
Kinetic Energy	2397.58384804	Eh
Virial Ratio	2.00240123
Dispersion correction	-0.016242182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.45436	17.53734	0.08297
y	-8.60693	7.68331	-0.92362
z	-2.52696	3.36729	0.84034
μ [Debye]			3.18093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.34100112	Eh
Final Single Point Energy	-2403.3572433
Nuclear Repulsion	2313.65933082	Eh
Dispersion correction	-0.016242182	Eh

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