saflufenacil_CONF186_water

Title:	saflufenacil_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362470
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_CONF186_water
Cl	-3.159191	3.152704	1.441438
S	-4.053287	-1.042870	-1.729295
F	1.836404	3.134973	1.624455
F	6.555081	-1.226384	0.890259
F	5.931486	-1.933991	-1.030683
F	6.728796	0.061645	-0.813779
O	-3.537402	-1.332909	-3.052047
O	-5.269454	-0.271634	-1.594739
O	-3.720998	0.192282	0.970104
O	2.004414	1.346161	-1.673694
O	2.268581	0.145042	2.678602
N	-4.186736	-2.391037	-0.863725
N	-2.775421	-0.150956	-1.056376
N	2.116391	0.674885	0.480760
N	3.852960	0.192603	-1.024809
C	-5.283848	-2.594781	0.111048
C	-4.751993	-3.073262	1.452835
C	-6.309273	-3.559207	-0.462298
C	-3.080840	-3.338371	-0.886877
C	0.834094	1.241138	0.701688
C	-1.569731	1.127400	0.570716
C	-2.794786	0.357971	0.206699
C	-0.317465	0.569345	0.342880
C	2.624980	0.778211	-0.802645
C	4.568540	-0.326943	0.025820
C	2.784986	0.145958	1.578954
C	0.725665	2.488433	1.289062
C	4.093030	-0.369423	1.279244
C	-1.643364	2.383484	1.172169
C	-0.498336	3.074750	1.530068
C	4.356229	0.279657	-2.400685
C	5.959926	-0.861836	-0.238111
H	-5.764632	-1.632885	0.272220
H	-4.350938	-4.085968	1.402246
H	-3.979221	-2.415702	1.848974
H	-5.574083	-3.085427	2.168536
H	-7.122100	-3.707340	0.249278
H	-5.867629	-4.535442	-0.669528
H	-6.739886	-3.174056	-1.386572
H	-2.532490	-3.279684	-1.823251
H	-3.479462	-4.348569	-0.815869
H	-2.384509	-3.172740	-0.064296
H	-2.019628	0.084050	-1.691424
H	-0.230919	-0.410868	-0.109452
H	4.663043	-0.779060	2.097320
H	-0.551442	4.055798	1.982551
H	4.969711	-0.577037	-2.647228
H	4.917686	1.198138	-2.555716
H	3.513962	0.263917	-3.081992

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	1.721028
S2	N12	1.607661
S2	O7	1.449114
S2	O8	1.446365
S2	N13	1.697431
F3	C27	1.328248
F4	C32	1.326772
F5	C32	1.333602
F6	C32	1.332431
O9	C22	1.211655
O10	C24	1.210948
O11	C26	1.214867
N12	C19	1.456360
N12	C16	1.481671
N13	H43	1.014759
N13	C22	1.361888
N14	C20	1.419062
N14	C24	1.384365
N14	C26	1.390256
N15	C25	1.373246
N15	C24	1.378488
N15	C31	1.467615
C16	C17	1.520594
C16	C18	1.519980
C16	H33	1.087370
C17	H35	1.089260
C17	H34	1.090403
C17	H36	1.090049
C18	H39	1.089978
C18	H38	1.091343
C18	H37	1.090400
C19	H42	1.090390
C19	H41	1.088321
C19	H40	1.086705
C20	C27	1.382935
C20	C23	1.380629
C21	C23	1.389786
C21	C29	1.394602
C21	C22	1.491740
C23	H44	1.083011
C25	C28	1.341263
C25	C32	1.513844
C26	C28	1.437506
C27	C30	1.378416
C28	H45	1.077945
C29	C30	1.384568
C30	H46	1.081673
C31	H49	1.083439
C31	H48	1.087601
C31	H47	1.082159

Solvation input


CPCM Dielectric	-0.06719226Eh
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	-2511.22650371	Eh
Nuclear Repulsion	3850.56831526	Eh
Electronic Energy	-6361.79481897	Eh
One Electron Energy	-11115.05522413	Eh
Two Electron Energy	4753.26040516	Eh
Potential Energy	-5014.53963395	Eh
Kinetic Energy	2503.31313024	Eh
Virial Ratio	2.00316116
Dispersion correction	-0.028647501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.26187	48.70480	3.44292
y	-32.16569	30.13264	-2.03305
z	-6.90905	6.42477	-0.48428
μ [Debye]			10.23734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22650371	Eh
Final Single Point Energy	-2511.25515121
CPCM Dielectric	-0.06719226	Eh
Nuclear Repulsion	3850.56831526	Eh
Dispersion correction	-0.028647501	Eh

Report data

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