saflufenacil_CONF152_water

Title:	saflufenacil_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467345
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_CONF152_water
Cl	-3.160898	-2.656435	-1.823299
S	-2.907990	0.988191	0.651902
F	1.662372	-3.143417	-0.532711
F	6.711951	0.161382	1.172466
F	6.489486	1.690384	-0.310582
F	5.707741	2.010601	1.658046
O	-1.769251	1.844770	0.999465
O	-2.853836	-0.378190	1.179242
O	-2.797270	0.383670	-3.028955
O	1.660982	-0.839416	1.729459
O	2.621015	-0.113423	-2.631204
N	-4.234991	1.703308	1.344872
N	-3.207872	1.056078	-0.927803
N	2.141740	-0.460261	-0.443373
N	3.723161	-0.020667	1.239191
C	-5.500139	0.938115	1.315526
C	-6.414430	1.299048	0.151181
C	-6.221556	1.096349	2.646219
C	-4.358665	3.135671	1.113860
C	0.857531	-0.964023	-0.786128
C	-1.443372	-0.613376	-1.411834
C	-2.550532	0.324725	-1.821431
C	-0.192136	-0.112785	-1.080751
C	2.461312	-0.461930	0.901971
C	4.554151	0.496033	0.275931
C	2.974562	-0.036760	-1.471174
C	0.647675	-2.329835	-0.823077
C	4.235097	0.499463	-1.027127
C	-1.613918	-1.992002	-1.439110
C	-0.581783	-2.865365	-1.140133
C	4.043282	-0.062926	2.670997
C	5.878858	1.093826	0.705735
H	-5.234260	-0.113880	1.216926
H	-6.804872	2.314463	0.234977
H	-5.906230	1.203628	-0.807119
H	-7.270394	0.623277	0.142013
H	-6.520978	2.129948	2.829104
H	-5.599103	0.768815	3.478577
H	-7.129142	0.491477	2.650068
H	-4.546260	3.400251	0.070405
H	-3.464437	3.654230	1.448883
H	-5.185509	3.513741	1.711932
H	-0.025168	0.955799	-1.058130
H	4.895333	0.898978	-1.780084
H	-0.723270	-3.937755	-1.150919
H	3.707299	0.840487	3.174955
H	5.103851	-0.205137	2.831566
H	3.546415	-0.917867	3.114290

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	1.726910
S2	N13	1.609349
S2	O8	1.465612
S2	O7	1.466715
S2	N12	1.659075
F3	C27	1.332606
F4	C32	1.334666
F5	C32	1.327271
F6	C32	1.332912
O9	C22	1.233883
O10	C24	1.211512
O11	C26	1.215131
N12	C19	1.456134
N12	C16	1.478844
N13	C22	1.328738
N14	C24	1.382780
N14	C20	1.421425
N14	C26	1.389000
N15	C31	1.467764
N15	C25	1.373096
N15	C24	1.378656
C16	H33	1.089544
C16	C18	1.521915
C16	C17	1.523778
C17	H35	1.088904
C17	H34	1.091116
C17	H36	1.090608
C18	H37	1.091525
C18	H38	1.089746
C18	H39	1.090687
C19	H42	1.088255
C19	H41	1.086640
C19	H40	1.092700
C20	C27	1.382334
C20	C23	1.383188
C21	C22	1.507848
C21	C29	1.389403
C21	C23	1.387732
C23	H43	1.081786
C25	C32	1.515565
C25	C28	1.341554
C26	C28	1.440021
C27	C30	1.378000
C28	H44	1.078178
C29	C30	1.384721
C30	H45	1.081737
C31	H46	1.087664
C31	H47	1.082041
C31	H48	1.083656

Solvation input


CPCM Dielectric	-0.14675659Eh
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	-2510.76120767	Eh
Nuclear Repulsion	3911.89266555	Eh
Electronic Energy	-6422.65387322	Eh
One Electron Energy	-11270.86221375	Eh
Two Electron Energy	4848.20834053	Eh
Potential Energy	-5013.66526631	Eh
Kinetic Energy	2502.90405864	Eh
Virial Ratio	2.00313921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-54.06303	59.15393	5.09090
y	17.42081	-17.47728	-0.05646
z	17.82522	-14.53797	3.28726
μ [Debye]			15.40391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76120767	Eh
Dispersion correction	-0.02929066	Eh
Final Single Point Energy	-2510.79049833	Eh
CPCM Dielectric	-0.14675659	Eh
Nuclear Repulsion	3911.89266555	Eh

Report data

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