saflufenacil_CONF204_gas

Title:	saflufenacil_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467315
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_CONF204_gas
Cl	-3.136154	-2.168231	-1.700557
S	-4.552527	1.798523	-0.785868
F	1.803399	-2.881772	-1.691594
F	6.822319	1.520858	-0.321047
F	6.087054	1.765016	1.679514
F	7.051982	-0.071340	1.089837
O	-5.537042	1.586862	-1.835720
O	-4.102076	3.161677	-0.544769
O	-2.181504	1.147258	0.869119
O	2.254943	-1.590386	1.572406
O	2.644113	0.378284	-2.492134
N	-5.306866	1.301688	0.634311
N	-3.353154	0.753586	-1.101086
N	2.388178	-0.509011	-0.412093
N	4.146117	-0.396482	1.160427
C	-5.873400	-0.038362	0.637666
C	-7.373202	0.022232	0.915442
C	-5.166986	-0.991407	1.599623
C	-5.015174	1.935749	1.894555
C	1.047147	-0.889605	-0.712359
C	-1.328317	-0.391107	-0.673310
C	-2.379964	0.607128	-0.217622
C	-0.009631	-0.076383	-0.361109
C	2.879821	-0.889732	0.822244
C	4.872592	0.340658	0.256476
C	3.102736	0.171416	-1.399244
C	0.785285	-2.077658	-1.365561
C	4.418005	0.617088	-0.972171
C	-1.552181	-1.599690	-1.327532
C	-0.502951	-2.448554	-1.668278
C	4.649603	-0.783290	2.474553
C	6.217739	0.887955	0.679188
H	-5.745317	-0.444351	-0.366867
H	-7.820689	-0.973845	0.877186
H	-7.581328	0.435740	1.905098
H	-7.862640	0.649938	0.172025
H	-4.091052	-0.997819	1.432705
H	-5.536497	-2.008287	1.455055
H	-5.344868	-0.725417	2.643780
H	-4.645666	2.939701	1.712454
H	-4.263696	1.409726	2.486884
H	-5.932986	2.021532	2.485864
H	0.176757	0.841952	0.180188
H	4.986829	1.196717	-1.679862
H	-0.692402	-3.391569	-2.161494
H	5.066507	0.067989	3.003095
H	5.395941	-1.572579	2.401083
H	3.814411	-1.159687	3.052315

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	1.723762
S2	N12	1.683087
S2	O8	1.455755
S2	N13	1.621651
S2	O7	1.454737
F3	C27	1.337704
F4	C32	1.329117
F5	C32	1.336775
F6	C32	1.335979
O9	C22	1.229688
O10	C24	1.201720
O11	C26	1.203137
N12	C19	1.440601
N12	C16	1.454890
N13	C22	1.322519
N14	C24	1.382118
N14	C20	1.425965
N14	C26	1.395722
N15	C24	1.400417
N15	C31	1.459468
N15	C25	1.374143
C16	C17	1.526511
C16	H33	1.091017
C16	C18	1.527310
C17	H35	1.092577
C17	H34	1.092647
C17	H36	1.089143
C18	H39	1.092088
C18	H37	1.088824
C18	H38	1.091551
C19	H40	1.085180
C19	H42	1.095164
C19	H41	1.091913
C20	C23	1.378944
C20	C27	1.380838
C21	C22	1.519897
C21	C29	1.392406
C21	C23	1.391206
C23	H43	1.082165
C25	C32	1.512495
C25	C28	1.338894
C26	C28	1.452910
C27	C30	1.374319
C28	H44	1.077199
C29	C30	1.391963
C30	H45	1.080940
C31	H47	1.088759
C31	H48	1.083065
C31	H46	1.085284

Total SCF energy

	Value	Units
Total Energy	-2510.66170959	Eh
Nuclear Repulsion	3821.01618462	Eh
Electronic Energy	-6331.67789421	Eh
One Electron Energy	-11085.93695015	Eh
Two Electron Energy	4754.25905594	Eh
Potential Energy	-5013.60486008	Eh
Kinetic Energy	2502.94315049	Eh
Virial Ratio	2.00308379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-52.74865	59.06577	6.31712
y	0.83785	-3.13025	-2.29240
z	21.54884	-19.50872	2.04012
μ [Debye]			17.85117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.66170959	Eh
Dispersion correction	-0.02907803	Eh
Final Single Point Energy	-2510.69078762	Eh
Nuclear Repulsion	3821.01618462	Eh

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