flufenacet_CONF11_gas

Title:	flufenacet_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367694
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF11_gas
S	2.500158	2.102515	1.008181
F	-2.279135	-5.474720	1.089925
F	5.291777	1.286691	-0.408782
F	4.321962	0.978806	-2.311179
F	4.317091	2.930818	-1.389041
O	0.232325	1.135263	1.928414
O	-1.620004	1.969838	0.198274
N	-2.576517	-0.079333	-0.016033
N	1.087422	0.242840	-0.029078
N	2.147449	0.382505	-0.839433
C	-3.403357	0.348810	-1.157016
C	-2.495370	-1.467983	0.273729
C	-4.838982	-0.138009	-1.022846
C	-2.784351	-0.076995	-2.481936
C	-1.721309	0.817297	0.546916
C	-0.911548	0.314468	1.746055
C	-3.403079	-2.056822	1.146050
C	-1.510291	-2.253557	-0.319391
C	-3.338800	-3.413277	1.425783
C	-1.431704	-3.608808	-0.044608
C	-2.351484	-4.168589	0.822685
C	1.124135	1.060376	0.972302
C	2.964744	1.288874	-0.446690
C	4.236431	1.617946	-1.158167
H	-3.405800	1.437121	-1.114741
H	-4.919225	-1.223577	-1.094958
H	-5.282329	0.179850	-0.078459
H	-5.440048	0.286562	-1.827163
H	-1.758873	0.282020	-2.570799
H	-3.355900	0.340357	-3.311610
H	-2.784380	-1.162086	-2.598898
H	-1.503810	0.434916	2.654525
H	-0.615238	-0.730827	1.666299
H	-4.165176	-1.446774	1.612736
H	-0.781459	-1.789711	-0.970960
H	-4.041722	-3.877144	2.104397
H	-0.662578	-4.222720	-0.493339

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.726494
S1	C23	1.730463
F2	C21	1.335152
F3	C24	1.336062
F4	C24	1.321080
F5	C24	1.335456
O6	C22	1.309612
O6	C16	1.419649
O7	C15	1.208373
N8	C15	1.360969
N8	C11	1.472689
N8	C12	1.420878
N9	N10	1.341581
N9	C22	1.293242
N10	C23	1.282078
C11	C13	1.521845
C11	H25	1.089135
C11	C14	1.523119
C12	C17	1.389824
C12	C18	1.392587
C13	H27	1.090623
C13	H28	1.090168
C13	H26	1.090916
C14	H29	1.090135
C14	H30	1.090509
C14	H31	1.091376
C15	C16	1.531824
C16	H33	1.089405
C16	H32	1.091146
C17	C19	1.386489
C17	H34	1.082010
C18	C20	1.385058
C18	H35	1.082077
C19	H36	1.081568
C19	C21	1.381672
C20	H37	1.081574
C20	C21	1.382587
C23	C24	1.493879

Total SCF energy

	Value	Units
Total Energy	-1653.72988539	Eh
Nuclear Repulsion	2299.95617809	Eh
Electronic Energy	-3953.68606348	Eh
One Electron Energy	-6845.96609926	Eh
Two Electron Energy	2892.28003578	Eh
Potential Energy	-3302.16084841	Eh
Kinetic Energy	1648.43096302	Eh
Virial Ratio	2.00321452
Dispersion correction	-0.019226927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.46336	46.17028	-1.29307
y	-9.76039	9.18119	-0.57920
z	-2.71937	3.51063	0.79126
μ [Debye]			4.12493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72988539	Eh
Final Single Point Energy	-1653.74911232
Nuclear Repulsion	2299.95617809	Eh
Dispersion correction	-0.019226927	Eh

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