fluopicolide_CONF45_octanol

Title:	fluopicolide_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396881
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_octanol
Cl	1.365371	-2.239510	1.296948
Cl	-1.601594	-0.252349	-3.312561
Cl	-4.184563	-0.344537	1.396406
F	5.446141	1.551067	-0.163904
F	4.996395	2.822577	1.510000
F	5.635405	0.793565	1.839719
O	-3.104203	1.924316	-1.122476
N	-1.357820	1.069976	0.019933
N	1.177778	1.632668	0.592984
C	-0.600369	-0.017412	0.579807
C	0.846600	0.361220	0.738940
C	1.813347	-0.592020	1.056234
C	3.460278	1.117550	1.000439
C	-2.960028	-0.429171	-0.996387
C	3.136734	-0.220162	1.176026
C	-2.478501	0.966384	-0.702577
C	2.439333	2.012507	0.720044
C	4.886025	1.572102	1.053106
C	-2.657218	-1.052822	-2.200313
C	-3.796958	-1.097979	-0.112821
C	-3.160156	-2.303244	-2.518306
C	-4.318212	-2.346985	-0.404581
C	-3.993956	-2.941385	-1.613717
H	-0.673235	-0.896554	-0.061910
H	-0.991625	-0.316014	1.559614
H	-1.032483	2.005740	0.228620
H	3.889951	-0.963403	1.401418
H	2.631631	3.070454	0.588900
H	-2.907608	-2.773478	-3.458656
H	-4.968955	-2.848824	0.298230
H	-4.394957	-3.916906	-1.853794

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	1.724195
Cl2	C19	1.729796
Cl3	C20	1.730803
F4	C18	1.339883
F5	C18	1.335897
F6	C18	1.336582
O7	C16	1.218791
N8	C16	1.337415
N8	H26	1.012447
N8	C10	1.438612
N9	C17	1.323610
N9	C11	1.321954
C10	H25	1.096479
C10	C11	1.504129
C10	H24	1.090872
C11	C12	1.394253
C12	C15	1.379848
C13	C17	1.386325
C13	C18	1.497380
C13	C15	1.387438
C14	C19	1.389270
C14	C16	1.505246
C14	C20	1.388685
C15	H27	1.081917
C17	H28	1.083249
C19	C21	1.384782
C20	C22	1.384502
C21	C23	1.385903
C21	H29	1.081276
C22	C23	1.385808
C22	H30	1.081320
C23	H31	1.081702

Solvation input


CPCM Dielectric	-0.02848641Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.36183660	Eh
Nuclear Repulsion	2330.55758967	Eh
Electronic Energy	-4733.91942627	Eh
One Electron Energy	-7943.90612138	Eh
Two Electron Energy	3209.98669511	Eh
Potential Energy	-4800.87144361	Eh
Kinetic Energy	2397.50960701	Eh
Virial Ratio	2.00244096
Dispersion correction	-0.016892130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.93383	17.81582	0.88198
y	-7.16547	4.58431	-2.58116
z	-3.35346	4.21005	0.85659
μ [Debye]			7.26707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3618366	Eh
Final Single Point Energy	-2403.37872873
CPCM Dielectric	-0.02848641	Eh
Nuclear Repulsion	2330.55758967	Eh
Dispersion correction	-0.016892130	Eh

Report data

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