saflufenacil_CONF132_water

Title:	saflufenacil_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362481
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_CONF132_water
Cl	-3.306954	2.361850	0.015665
S	-4.594569	-1.773832	0.756974
F	1.549172	3.434718	0.493944
F	7.000205	-0.177884	1.491419
F	6.608797	-1.488628	-0.155884
F	7.158396	0.571469	-0.507452
O	-5.578451	-1.225035	1.668929
O	-4.046606	-3.086995	1.017031
O	-2.011096	-1.553807	-0.688919
O	2.384657	0.911475	-1.893046
O	2.401957	0.916070	2.622854
N	-5.119334	-1.712683	-0.761486
N	-3.351144	-0.621740	0.867880
N	2.387557	0.831017	0.362163
N	4.309483	0.269743	-0.865462
C	-4.856891	-2.803263	-1.729265
C	-4.346304	-2.260702	-3.055061
C	-6.112464	-3.639215	-1.914382
C	-5.682199	-0.458859	-1.244627
C	1.009012	1.169829	0.342811
C	-1.310196	0.514190	0.204244
C	-2.251565	-0.637107	0.069763
C	0.042763	0.191296	0.250607
C	2.996862	0.690255	-0.871983
C	4.989945	0.151493	0.321730
C	3.017722	0.719363	1.594261
C	0.616615	2.495922	0.390073
C	4.409086	0.359479	1.513700
C	-1.666077	1.862382	0.210744
C	-0.709824	2.860269	0.311973
C	4.914883	0.073288	-2.188145
C	6.454525	-0.237928	0.283514
H	-4.076975	-3.434216	-1.309834
H	-4.044728	-3.101042	-3.680353
H	-5.112692	-1.709129	-3.600403
H	-3.478841	-1.614396	-2.930839
H	-6.435169	-4.082244	-0.972175
H	-5.921779	-4.450757	-2.617308
H	-6.934224	-3.041323	-2.312683
H	-6.494391	-0.678150	-1.935081
H	-4.937293	0.151189	-1.756290
H	-6.108247	0.121192	-0.429914
H	-3.478962	0.097761	1.571115
H	0.349070	-0.845952	0.216539
H	4.949999	0.264472	2.441358
H	-0.986776	3.905890	0.312748
H	4.147006	-0.257827	-2.877027
H	5.664639	-0.706767	-2.163758
H	5.349358	0.997837	-2.561290

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	1.726268
S2	O8	1.446475
S2	N12	1.607743
S2	N13	1.698741
S2	O7	1.449436
F3	C27	1.327324
F4	C32	1.326803
F5	C32	1.334586
F6	C32	1.332736
O9	C22	1.213986
O10	C24	1.210910
O11	C26	1.214851
N12	C16	1.481498
N12	C19	1.456817
N13	C22	1.358787
N13	H43	1.014179
N14	C20	1.419702
N14	C26	1.388395
N14	C24	1.383540
N15	C31	1.467854
N15	C25	1.373476
N15	C24	1.378349
C16	H33	1.087333
C16	C17	1.520791
C16	C18	1.519720
C17	H36	1.088868
C17	H35	1.090404
C17	H34	1.090004
C18	H39	1.091516
C18	H38	1.090443
C18	H37	1.090031
C19	H41	1.090341
C19	H42	1.087076
C19	H40	1.088334
C20	C27	1.383738
C20	C23	1.378284
C21	C23	1.391728
C21	C29	1.394387
C21	C22	1.493233
C23	H44	1.082067
C25	C32	1.515950
C25	C28	1.342180
C26	C28	1.439410
C27	C30	1.377784
C28	H45	1.078036
C29	C30	1.385801
C30	H46	1.081678
C31	H48	1.082227
C31	H47	1.083435
C31	H49	1.087565

Solvation input


CPCM Dielectric	-0.06130207Eh
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	-2511.22531161	Eh
Nuclear Repulsion	3836.80595342	Eh
Electronic Energy	-6348.03126502	Eh
One Electron Energy	-11087.96999250	Eh
Two Electron Energy	4739.93872748	Eh
Potential Energy	-5014.51688238	Eh
Kinetic Energy	2503.29157077	Eh
Virial Ratio	2.00316932
Dispersion correction	-0.029522706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.56234	53.01721	1.45487
y	-22.23900	23.64106	1.40206
z	-24.24855	21.92849	-2.32006
μ [Debye]			7.81994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22531161	Eh
Final Single Point Energy	-2511.25483431
CPCM Dielectric	-0.06130207	Eh
Nuclear Repulsion	3836.80595342	Eh
Dispersion correction	-0.029522706	Eh

Report data

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