saflufenacil_CONF78_water

Title:	saflufenacil_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362458
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_CONF78_water
Cl	-3.372849	2.749137	0.273593
S	-3.489788	-2.609897	-0.113038
F	1.557589	3.546831	-0.002804
F	6.799115	-0.154325	1.593810
F	6.199559	-1.846447	0.426211
F	6.940377	-0.063288	-0.540803
O	-3.391671	-3.105799	1.241344
O	-3.016645	-3.421035	-1.216206
O	-3.364791	-0.094004	1.504779
O	2.096246	0.252325	-1.833340
O	2.414936	1.727879	2.426573
N	-5.007610	-2.146969	-0.399965
N	-2.491021	-1.242254	-0.239413
N	2.243304	0.913850	0.319680
N	4.042741	-0.168994	-0.730530
C	-5.315840	-1.581747	-1.734292
C	-5.673035	-0.106419	-1.651013
C	-6.406049	-2.397569	-2.409024
C	-5.931534	-1.871735	0.693487
C	0.887160	1.329144	0.272190
C	-1.464764	0.822114	0.408807
C	-2.537576	-0.191887	0.625372
C	-0.138097	0.412382	0.396858
C	2.758958	0.327726	-0.822629
C	4.781453	0.030117	0.410236
C	2.945836	1.158012	1.494523
C	0.571788	2.668188	0.133930
C	4.297811	0.668619	1.486058
C	-1.747261	2.181665	0.288192
C	-0.733814	3.112676	0.139104
C	4.575413	-0.796417	-1.945209
C	6.195148	-0.512556	0.467537
H	-4.416091	-1.668043	-2.344598
H	-6.612853	0.060064	-1.123776
H	-4.894314	0.475606	-1.158766
H	-5.790391	0.288856	-2.659754
H	-6.604001	-1.992928	-3.401687
H	-7.342445	-2.368104	-1.850467
H	-6.106220	-3.438584	-2.525147
H	-5.901457	-0.836599	1.026652
H	-5.731962	-2.521649	1.538982
H	-6.938029	-2.097761	0.347857
H	-1.825222	-1.246247	-1.005420
H	0.109117	-0.635599	0.511466
H	4.883999	0.820558	2.377844
H	-0.948256	4.167020	0.027346
H	3.748995	-1.178827	-2.530857
H	5.203738	-1.644203	-1.703590
H	5.126634	-0.078114	-2.547176

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	1.721852
S2	N12	1.612580
S2	O7	1.445647
S2	O8	1.448720
S2	N13	1.698221
F3	C27	1.327597
F4	C32	1.327251
F5	C32	1.334538
F6	C32	1.331900
O9	C22	1.211290
O10	C24	1.210954
O11	C26	1.214628
N12	C16	1.481523
N12	C19	1.457747
N13	C22	1.361356
N13	H43	1.014924
N14	C24	1.383586
N14	C26	1.390476
N14	C20	1.419102
N15	C24	1.379606
N15	C31	1.467257
N15	C25	1.373567
C16	C17	1.520236
C16	H33	1.090628
C16	C18	1.519666
C17	H35	1.089709
C17	H36	1.089758
C17	H34	1.090391
C18	H39	1.089539
C18	H38	1.090730
C18	H37	1.090091
C19	H41	1.084933
C19	H42	1.087925
C19	H40	1.087847
C20	C27	1.382611
C20	C23	1.380995
C21	C23	1.388549
C21	C29	1.393819
C21	C22	1.491987
C23	H44	1.082827
C25	C32	1.515358
C25	C28	1.341263
C26	C28	1.437850
C27	C30	1.379200
C28	H45	1.077954
C29	C30	1.384227
C30	H46	1.081719
C31	H49	1.087276
C31	H48	1.082549
C31	H47	1.082676

Solvation input


CPCM Dielectric	-0.06527577Eh
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	-2511.22729108	Eh
Nuclear Repulsion	3852.68567409	Eh
Electronic Energy	-6363.91296516	Eh
One Electron Energy	-11119.41912147	Eh
Two Electron Energy	4755.50615631	Eh
Potential Energy	-5014.54414146	Eh
Kinetic Energy	2503.31685038	Eh
Virial Ratio	2.00315998
Dispersion correction	-0.029429583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.60507	57.67305	1.06798
y	-17.66363	18.26495	0.60132
z	-18.00912	15.25242	-2.75671
μ [Debye]			7.66831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22729108	Eh
Final Single Point Energy	-2511.25672066
CPCM Dielectric	-0.06527577	Eh
Nuclear Repulsion	3852.68567409	Eh
Dispersion correction	-0.029429583	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License