saflufenacil_CONF88_gas

Title:	saflufenacil_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362523
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_CONF88_gas
Cl	-3.310103	2.847453	0.472473
S	-3.427885	-2.518020	-0.331550
F	1.592245	3.402797	1.285024
F	6.317240	-1.764328	0.883915
F	6.362513	-1.112981	-1.157170
F	7.104553	0.173313	0.412698
O	-3.028858	-3.491197	0.656524
O	-3.270463	-2.755310	-1.740494
O	-3.307765	0.338315	-1.327201
O	2.703780	2.209411	-1.366533
O	1.810118	-0.487095	2.165541
N	-4.947979	-2.034598	-0.051580
N	-2.435244	-1.197134	0.097611
N	2.260973	0.871470	0.400737
N	4.395572	0.900157	-0.594676
C	-5.840669	-1.619926	-1.150369
C	-6.527215	-0.295981	-0.845809
C	-6.841518	-2.729296	-1.441761
C	-5.369732	-1.839557	1.321952
C	0.924588	1.344890	0.402114
C	-1.423083	0.960692	-0.014868
C	-2.490338	0.034095	-0.498728
C	-0.104643	0.528921	-0.020865
C	3.094666	1.389376	-0.579840
C	4.770484	-0.113426	0.254200
C	2.604405	-0.103145	1.345994
C	0.617557	2.617360	0.847755
C	3.955505	-0.602582	1.199676
C	-1.697689	2.256311	0.415618
C	-0.680039	3.087182	0.854205
C	5.270708	1.476992	-1.616476
C	6.154570	-0.709593	0.096946
H	-5.219997	-1.471076	-2.030645
H	-7.081080	0.025223	-1.727687
H	-7.245240	-0.374881	-0.027968
H	-5.807260	0.484847	-0.609248
H	-6.330334	-3.649543	-1.721090
H	-7.496510	-2.444103	-2.265732
H	-7.475655	-2.939652	-0.578079
H	-6.419700	-2.113149	1.417282
H	-5.250843	-0.803915	1.648349
H	-4.810754	-2.487515	1.991436
H	-1.804246	-1.365990	0.868824
H	0.132012	-0.464358	-0.380721
H	4.257316	-1.394693	1.864856
H	-0.890847	4.087432	1.205782
H	5.281519	0.870169	-2.519215
H	6.279360	1.596135	-1.240032
H	4.892386	2.459113	-1.871693

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	1.718302
S2	N12	1.619496
S2	O7	1.443117
S2	O8	1.437432
S2	N13	1.707119
F3	C27	1.325946
F4	C32	1.325989
F5	C32	1.333705
F6	C32	1.334800
O9	C22	1.202956
O10	C24	1.201722
O11	C26	1.204146
N12	C19	1.450002
N12	C16	1.475190
N13	H43	1.010663
N13	C22	1.369153
N14	C24	1.387372
N14	C20	1.417763
N14	C26	1.400475
N15	C24	1.389932
N15	C31	1.463789
N15	C25	1.374227
C16	H33	1.087325
C16	C18	1.522271
C16	C17	1.522147
C17	H35	1.091169
C17	H36	1.088112
C17	H34	1.089792
C18	H37	1.089123
C18	H38	1.090540
C18	H39	1.091937
C19	H40	1.089208
C19	H42	1.086515
C19	H41	1.092348
C20	C27	1.382767
C20	C23	1.379867
C21	C23	1.387352
C21	C29	1.392607
C21	C22	1.493900
C23	H44	1.082638
C25	C32	1.515202
C25	C28	1.340667
C26	C28	1.447867
C27	C30	1.380047
C28	H45	1.077494
C29	C30	1.385033
C30	H46	1.080993
C31	H49	1.082970
C31	H48	1.083182
C31	H47	1.087791

Total SCF energy

	Value	Units
Total Energy	-2511.19807629	Eh
Nuclear Repulsion	3842.75779215	Eh
Electronic Energy	-6353.95586845	Eh
One Electron Energy	-11100.09035998	Eh
Two Electron Energy	4746.13449153	Eh
Potential Energy	-5014.62291693	Eh
Kinetic Energy	2503.42484063	Eh
Virial Ratio	2.00310504
Dispersion correction	-0.029019604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.52589	58.34921	0.82332
y	-13.92830	14.81940	0.89110
z	-7.70960	8.25934	0.54974
μ [Debye]			3.38558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19807629	Eh
Final Single Point Energy	-2511.2270959
Nuclear Repulsion	3842.75779215	Eh
Dispersion correction	-0.029019604	Eh

Report data

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