saflufenacil_CONF146_water

Title:	saflufenacil_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF146_water
Cl	-3.177184	3.332636	1.280648
S	-4.199114	-1.116761	-1.589598
F	1.805047	3.119553	1.534065
F	6.825227	-0.036980	0.210173
F	6.071883	-2.006915	0.577284
F	6.067083	-1.232531	-1.420094
O	-3.661884	-1.653725	-2.823500
O	-5.359441	-0.255081	-1.630109
O	-3.856930	0.433755	0.919267
O	2.358791	2.046826	-1.329932
O	1.646980	-0.754463	2.151666
N	-4.464835	-2.315850	-0.543949
N	-2.886790	-0.203342	-1.019019
N	2.017124	0.655963	0.415936
N	4.087190	0.715248	-0.693980
C	-3.397667	-3.322063	-0.346850
C	-3.945747	-4.719789	-0.587370
C	-2.746641	-3.197278	1.022401
C	-5.514653	-2.222193	0.463655
C	0.747249	1.257336	0.611969
C	-1.659596	1.217846	0.480100
C	-2.907273	0.466703	0.167284
C	-0.423920	0.617770	0.261155
C	2.799815	1.194297	-0.591088
C	4.494961	-0.339069	0.085096
C	2.399262	-0.362955	1.282443
C	0.675081	2.512920	1.188746
C	3.718648	-0.881863	1.035096
C	-1.693883	2.493489	1.045469
C	-0.527409	3.152319	1.395227
C	4.913888	1.342521	-1.731567
C	5.879411	-0.908672	-0.141260
H	-2.630741	-3.136357	-1.099237
H	-4.695698	-4.997904	0.153937
H	-4.389969	-4.807857	-1.578246
H	-3.134513	-5.444422	-0.518255
H	-1.923161	-3.907877	1.090982
H	-3.442436	-3.425085	1.830318
H	-2.334940	-2.202332	1.192916
H	-5.946058	-3.212041	0.598487
H	-6.312988	-1.567972	0.130577
H	-5.146713	-1.867714	1.424252
H	-2.116654	-0.086987	-1.669938
H	-0.366678	-0.370999	-0.176427
H	4.048787	-1.706038	1.646758
H	-0.548742	4.145431	1.823288
H	4.794539	0.838871	-2.687568
H	5.956977	1.354394	-1.444471
H	4.611817	2.377073	-1.839583

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	C29	1.720366
S2	O7	1.448952
S2	O8	1.445853
S2	N13	1.697672
S2	N12	1.613011
F3	C27	1.328184
F4	C32	1.333387
F5	C32	1.326457
F6	C32	1.332487
O9	C22	1.211781
O10	C24	1.211280
O11	C26	1.214395
N12	C16	1.479919
N12	C19	1.458134
N13	H43	1.015058
N13	C22	1.362606
N14	C26	1.391064
N14	C24	1.384379
N14	C20	1.418683
N15	C24	1.377465
N15	C31	1.467477
N15	C25	1.372888
C16	H33	1.090297
C16	C17	1.520487
C16	C18	1.521267
C17	H34	1.090555
C17	H35	1.089461
C17	H36	1.089941
C18	H39	1.090179
C18	H38	1.090301
C18	H37	1.089850
C19	H40	1.088159
C19	H41	1.084567
C19	H42	1.088017
C20	C27	1.383608
C20	C23	1.379765
C21	C23	1.391015
C21	C29	1.395737
C21	C22	1.489553
C23	H44	1.082783
C25	C32	1.514063
C25	C28	1.341561
C26	C28	1.439175
C27	C30	1.377479
C28	H45	1.078140
C29	C30	1.384575
C30	H46	1.081648
C31	H47	1.087127
C31	H48	1.081943
C31	H49	1.083149

Solvation input


CPCM Dielectric	-0.06697153Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2511.22721973	Eh
Nuclear Repulsion	3873.34377964	Eh
Electronic Energy	-6384.57099937	Eh
One Electron Energy	-11160.48921215	Eh
Two Electron Energy	4775.91821278	Eh
Potential Energy	-5014.54682038	Eh
Kinetic Energy	2503.31960065	Eh
Virial Ratio	2.00315885
Dispersion correction	-0.029222754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.06886	40.93658	3.86772
y	-30.84675	29.45121	-1.39555
z	-3.80817	3.96446	0.15629
μ [Debye]			10.45889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22721973	Eh
Final Single Point Energy	-2511.25644249
CPCM Dielectric	-0.06697153	Eh
Nuclear Repulsion	3873.34377964	Eh
Dispersion correction	-0.029222754	Eh

Report data

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