saflufenacil_CONF77_water

Title:	saflufenacil_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362459
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_CONF77_water
Cl	-3.367885	2.743059	0.543164
S	-3.372721	-2.526952	-0.517794
F	1.558180	3.600835	0.324151
F	6.911310	-0.033803	1.404920
F	6.377697	-1.687671	0.159516
F	6.890496	0.213742	-0.723309
O	-3.072829	-3.253589	0.695672
O	-2.963770	-3.061717	-1.800464
O	-3.300639	-0.284301	1.497864
O	1.971319	0.164964	-1.696901
O	2.537374	1.735502	2.508253
N	-4.947933	-2.184347	-0.549771
N	-2.499584	-1.067969	-0.471627
N	2.261934	0.939245	0.404708
N	3.997238	-0.181412	-0.716731
C	-5.492271	-1.486716	-1.736268
C	-5.843830	-0.037947	-1.435663
C	-6.680715	-2.254019	-2.294310
C	-5.740320	-2.165491	0.674295
C	0.905217	1.357785	0.421116
C	-1.445873	0.834899	0.506731
C	-2.511880	-0.207212	0.582052
C	-0.119088	0.431466	0.466437
C	2.703074	0.296063	-0.741095
C	4.810262	0.072381	0.361552
C	3.023608	1.179720	1.543982
C	0.582351	2.703225	0.399868
C	4.384172	0.721137	1.455184
C	-1.735334	2.196349	0.513376
C	-0.725462	3.140266	0.453540
C	4.434368	-0.966668	-1.877493
C	6.259886	-0.368181	0.297624
H	-4.714857	-1.490675	-2.500233
H	-4.993225	0.515751	-1.038122
H	-6.151452	0.452291	-2.359202
H	-6.671175	0.047289	-0.730465
H	-6.416833	-3.286365	-2.521679
H	-7.012496	-1.781721	-3.218826
H	-7.527821	-2.256554	-1.607543
H	-5.859430	-1.163163	1.080503
H	-5.297700	-2.799867	1.434317
H	-6.724503	-2.572226	0.450593
H	-1.840388	-0.927266	-1.231216
H	0.125085	-0.623267	0.485927
H	5.029183	0.920658	2.295610
H	-0.942895	4.199789	0.437735
H	4.739681	-1.962452	-1.573185
H	5.235876	-0.467805	-2.413574
H	3.599508	-1.074667	-2.556292

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	1.721918
S2	N12	1.612357
S2	O7	1.445834
S2	O8	1.448605
S2	N13	1.700921
F3	C27	1.328036
F4	C32	1.327504
F5	C32	1.331919
F6	C32	1.333644
O9	C22	1.211113
O10	C24	1.210875
O11	C26	1.214552
N12	C16	1.480124
N12	C19	1.458276
N13	C22	1.360622
N13	H43	1.015535
N14	C24	1.386056
N14	C20	1.419904
N14	C26	1.391374
N15	C24	1.379651
N15	C25	1.374086
N15	C31	1.468018
C16	C17	1.520818
C16	H33	1.089968
C16	C18	1.520712
C17	H34	1.090023
C17	H35	1.089903
C17	H36	1.090444
C18	H37	1.089527
C18	H38	1.089896
C18	H39	1.090525
C19	H41	1.084426
C19	H42	1.088160
C19	H40	1.088050
C20	C27	1.383800
C20	C23	1.381782
C21	C23	1.387350
C21	C29	1.391897
C21	C22	1.492662
C23	H44	1.082803
C25	C32	1.516440
C25	C28	1.341070
C26	C28	1.438512
C27	C30	1.379949
C28	H45	1.078037
C29	C30	1.383619
C30	H46	1.081719
C31	H47	1.085083
C31	H49	1.081399
C31	H48	1.085662

Solvation input


CPCM Dielectric	-0.06251549Eh
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	-2511.22627097	Eh
Nuclear Repulsion	3851.35752803	Eh
Electronic Energy	-6362.58379900	Eh
One Electron Energy	-11116.91401154	Eh
Two Electron Energy	4754.33021254	Eh
Potential Energy	-5014.53194346	Eh
Kinetic Energy	2503.30567248	Eh
Virial Ratio	2.00316406
Dispersion correction	-0.029367536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.37831	59.13263	0.75432
y	-18.95170	19.57672	0.62501
z	-16.49132	14.18639	-2.30492
μ [Debye]			6.36582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22627097	Eh
Final Single Point Energy	-2511.25563851
CPCM Dielectric	-0.06251549	Eh
Nuclear Repulsion	3851.35752803	Eh
Dispersion correction	-0.029367536	Eh

Report data

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