saflufenacil_CONF84_gas

Title:	saflufenacil_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362525
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_CONF84_gas
Cl	-3.250119	1.738064	1.480080
S	-4.704720	-0.977379	-1.644527
F	1.652525	2.488767	2.008362
F	6.740337	-0.383235	-1.728273
F	7.255897	0.740291	0.041994
F	6.894770	-1.369454	0.165983
O	-4.232052	-1.719565	-2.779918
O	-5.724382	0.037008	-1.773468
O	-2.037843	-1.790275	-0.558032
O	2.508706	2.265022	-1.115353
O	2.311922	-1.242072	1.743546
N	-5.102775	-2.008767	-0.459650
N	-3.409385	-0.056583	-1.007244
N	2.409849	0.500772	0.290776
N	4.428778	1.089626	-0.770327
C	-5.731951	-1.472920	0.756616
C	-4.920318	-1.798467	2.004042
C	-7.172444	-1.954106	0.864823
C	-4.685886	-3.399955	-0.486876
C	1.040946	0.790162	0.526224
C	-1.306672	0.326064	0.166823
C	-2.279056	-0.609565	-0.488440
C	0.039412	0.054433	-0.066798
C	3.077467	1.354465	-0.573323
C	5.026986	0.014543	-0.155292
C	2.969445	-0.579164	0.985447
C	0.692253	1.801972	1.404288
C	4.369222	-0.796071	0.685101
C	-1.617747	1.356882	1.050867
C	-0.625064	2.097974	1.673888
C	5.119253	1.975371	-1.709210
C	6.494431	-0.251485	-0.424787
H	-5.755051	-0.386967	0.657388
H	-5.347068	-1.277251	2.860757
H	-4.929400	-2.863526	2.236814
H	-3.882574	-1.482020	1.907723
H	-7.739880	-1.670289	-0.020253
H	-7.655594	-1.509559	1.735577
H	-7.229939	-3.037744	0.979156
H	-4.328832	-3.666150	-1.475222
H	-5.541836	-4.035130	-0.257296
H	-3.887311	-3.599335	0.225531
H	-3.566366	0.940514	-0.989167
H	0.301557	-0.761439	-0.726692
H	4.847955	-1.630018	1.170789
H	-0.872973	2.883558	2.373595
H	5.229321	1.507984	-2.685575
H	6.091765	2.266991	-1.328332
H	4.523301	2.872071	-1.826140

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	1.730365
S2	O8	1.444063
S2	N13	1.712276
S2	N12	1.620538
S2	O7	1.436443
F3	C27	1.326166
F4	C32	1.333005
F5	C32	1.334666
F6	C32	1.326324
O9	C22	1.207105
O10	C24	1.202664
O11	C26	1.202704
N12	C19	1.452564
N12	C16	1.470475
N13	H43	1.009541
N13	C22	1.361099
N14	C20	1.418830
N14	C26	1.400706
N14	C24	1.386064
N15	C24	1.391040
N15	C31	1.463831
N15	C25	1.375472
C16	H33	1.090722
C16	C18	1.522586
C16	C17	1.523417
C17	H35	1.090237
C17	H36	1.089187
C17	H34	1.089836
C18	H38	1.090536
C18	H37	1.088988
C18	H39	1.091169
C19	H40	1.084055
C19	H41	1.090323
C19	H42	1.088576
C20	C27	1.384320
C20	C23	1.376969
C21	C23	1.392948
C21	C22	1.500101
C21	C29	1.393157
C23	H44	1.081586
C25	C32	1.515517
C25	C28	1.340153
C26	C28	1.447975
C27	C30	1.376817
C28	H45	1.077286
C29	C30	1.386648
C30	H46	1.080829
C31	H48	1.084385
C31	H47	1.088051
C31	H49	1.083006

Total SCF energy

	Value	Units
Total Energy	-2511.19820561	Eh
Nuclear Repulsion	3845.50235033	Eh
Electronic Energy	-6356.70055593	Eh
One Electron Energy	-11105.41749889	Eh
Two Electron Energy	4748.71694295	Eh
Potential Energy	-5014.59351945	Eh
Kinetic Energy	2503.39531384	Eh
Virial Ratio	2.00311692
Dispersion correction	-0.030045898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.56745	54.74941	1.18196
y	-17.85028	18.48340	0.63312
z	2.30042	-1.28614	1.01428
μ [Debye]			4.27342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19820561	Eh
Final Single Point Energy	-2511.22825151
Nuclear Repulsion	3845.50235033	Eh
Dispersion correction	-0.030045898	Eh

Report data

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