saflufenacil_CONF151_octanol

Title:	saflufenacil_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467329
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF151_octanol
Cl	-3.085934	-2.682725	-1.866407
S	-3.097156	0.644941	0.731826
F	1.758864	-3.100411	-0.615132
F	6.539234	1.721286	-0.355596
F	5.775239	2.042772	1.620281
F	6.769442	0.190636	1.123731
O	-1.888774	1.274287	1.268947
O	-3.284868	-0.766431	1.071221
O	-2.715258	0.483708	-2.969435
O	1.732742	-0.822145	1.725385
O	2.635479	-0.050921	-2.640676
N	-4.365703	1.472232	1.415227
N	-3.275432	0.932278	-0.840817
N	2.177965	-0.417707	-0.450730
N	3.780927	0.014733	1.216298
C	-5.718107	0.921413	1.213060
C	-6.468499	1.542666	0.040506
C	-6.511392	1.044309	2.507015
C	-4.252676	2.921256	1.369108
C	0.896604	-0.935161	-0.785261
C	-1.418790	-0.617796	-1.377307
C	-2.543300	0.315263	-1.763774
C	-0.176116	-0.100129	-1.037793
C	2.514185	-0.430616	0.890599
C	4.602502	0.533946	0.247361
C	2.998282	0.015382	-1.486157
C	0.717811	-2.303609	-0.864696
C	4.266962	0.547026	-1.051318
C	-1.557168	-1.997419	-1.448916
C	-0.501775	-2.856737	-1.187226
C	4.114244	-0.045727	2.642454
C	5.933581	1.125781	0.664931
H	-5.599101	-0.142625	1.008736
H	-7.407041	1.009265	-0.118163
H	-6.719586	2.589850	0.220426
H	-5.890995	1.480605	-0.880796
H	-6.679762	2.085945	2.788373
H	-5.998279	0.549090	3.331679
H	-7.491574	0.578524	2.393120
H	-3.332851	3.248089	1.847883
H	-5.075129	3.355444	1.935341
H	-4.283771	3.333750	0.356222
H	-0.034867	0.971094	-0.976404
H	4.918181	0.949720	-1.810622
H	-0.619195	-3.931094	-1.235299
H	3.647861	-0.924343	3.074027
H	3.752146	0.836572	3.166830
H	5.180066	-0.153490	2.794950

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.726577
S2	O8	1.463692
S2	N13	1.608587
S2	O7	1.464501
S2	N12	1.661523
F3	C27	1.334529
F4	C32	1.327749
F5	C32	1.333656
F6	C32	1.335536
O9	C22	1.229456
O10	C24	1.208642
O11	C26	1.211997
N12	C19	1.454157
N12	C16	1.474201
N13	C22	1.329878
N14	C24	1.382886
N14	C20	1.421814
N14	C26	1.390178
N15	C31	1.465836
N15	C25	1.372373
N15	C24	1.381684
C16	H33	1.089994
C16	C17	1.524443
C16	C18	1.522736
C17	H34	1.091125
C17	H36	1.089110
C17	H35	1.091792
C18	H37	1.092024
C18	H39	1.091185
C18	H38	1.090228
C19	H41	1.088838
C19	H40	1.087255
C19	H42	1.094101
C20	C27	1.382363
C20	C23	1.382671
C21	C22	1.511449
C21	C29	1.388393
C21	C23	1.388340
C23	H43	1.082238
C25	C32	1.515389
C25	C28	1.341389
C26	C28	1.442664
C27	C30	1.377449
C28	H44	1.078328
C29	C30	1.385916
C30	H45	1.081823
C31	H47	1.088364
C31	H48	1.082056
C31	H46	1.084313

Solvation input


CPCM Dielectric	-0.12304566Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2510.75591480	Eh
Nuclear Repulsion	3902.59373831	Eh
Electronic Energy	-6413.34965311	Eh
One Electron Energy	-11251.92612764	Eh
Two Electron Energy	4838.57647453	Eh
Potential Energy	-5013.67178979	Eh
Kinetic Energy	2502.91587499	Eh
Virial Ratio	2.00313236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-54.76573	60.02437	5.25864
y	17.98484	-17.62491	0.35993
z	17.89757	-14.96659	2.93098
μ [Debye]			15.32969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.7559148	Eh
Dispersion correction	-0.02924553	Eh
Final Single Point Energy	-2510.78516033	Eh
CPCM Dielectric	-0.12304566	Eh
Nuclear Repulsion	3902.59373831	Eh

Report data

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