flufenacet_CONF71_water

Title:	flufenacet_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367657
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_CONF71_water
S	1.871112	0.706585	0.057849
F	-2.861792	-5.353435	-1.805801
F	3.544313	1.893195	2.392632
F	4.967022	1.095057	0.996630
F	4.696444	3.228633	1.149979
O	0.169244	1.153936	-2.001226
O	-1.252124	1.743404	0.130631
N	-2.228250	-0.301293	0.311378
N	1.796879	2.673628	-1.574773
N	2.831309	2.914351	-0.755905
C	-2.963481	0.026431	1.548655
C	-2.381953	-1.605443	-0.240900
C	-2.470725	-0.816066	2.715247
C	-4.466540	-0.098223	1.360278
C	-1.414023	0.598241	-0.265207
C	-0.652477	0.114006	-1.499527
C	-1.529443	-2.635040	0.141496
C	-3.397579	-1.854758	-1.157341
C	-1.683838	-3.906780	-0.388179
C	-3.567290	-3.122781	-1.690239
C	-2.704315	-4.125296	-1.293018
C	1.184589	1.571337	-1.283214
C	2.998263	2.005998	0.135718
C	4.066533	2.063694	1.176016
H	-2.734269	1.068808	1.760280
H	-2.951094	-0.475707	3.632990
H	-2.714303	-1.872129	2.591064
H	-1.392820	-0.722947	2.849671
H	-4.967964	0.248583	2.264176
H	-4.776959	-1.130004	1.190633
H	-4.821839	0.511506	0.529482
H	-0.061658	-0.786497	-1.298795
H	-1.339460	-0.132107	-2.308849
H	-0.732200	-2.443086	0.847529
H	-4.058211	-1.054187	-1.462186
H	-1.020761	-4.711416	-0.099770
H	-4.355121	-3.323160	-2.403946

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	C23	1.721920
S1	C22	1.737112
F2	C21	1.340176
F3	C24	1.334893
F4	C24	1.334660
F5	C24	1.324594
O6	C22	1.311751
O6	C16	1.417174
O7	C15	1.222415
N8	C11	1.476083
N8	C12	1.424585
N8	C15	1.343346
N9	N10	1.341096
N9	C22	1.294199
N10	C23	1.283733
C11	H25	1.088059
C11	C14	1.519938
C11	C13	1.521035
C12	C17	1.390349
C12	C18	1.390510
C13	H26	1.090344
C13	H27	1.090881
C13	H28	1.090239
C14	H31	1.090059
C14	H29	1.090290
C14	H30	1.090739
C15	C16	1.529046
C16	H32	1.095567
C16	H33	1.089734
C17	H34	1.082093
C17	C19	1.386260
C18	H35	1.081794
C18	C20	1.385880
C19	C21	1.381252
C19	H36	1.081799
C20	H37	1.081761
C20	C21	1.381140
C23	C24	1.492230

Solvation input


CPCM Dielectric	-0.04298962Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1653.74037129	Eh
Nuclear Repulsion	2296.34040021	Eh
Electronic Energy	-3950.08077151	Eh
One Electron Energy	-6837.59139780	Eh
Two Electron Energy	2887.51062630	Eh
Potential Energy	-3302.11633763	Eh
Kinetic Energy	1648.37596633	Eh
Virial Ratio	2.00325436
Dispersion correction	-0.018540109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55029	40.98822	-2.56207
y	-14.72415	10.90482	-3.81933
z	5.13975	-4.47151	0.66823
μ [Debye]			11.81267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74037129	Eh
Final Single Point Energy	-1653.7589114
CPCM Dielectric	-0.04298962	Eh
Nuclear Repulsion	2296.34040021	Eh
Dispersion correction	-0.018540109	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License