saflufenacil_CONF77_gas

Title:	saflufenacil_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362530
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_CONF77_gas
Cl	-3.279136	2.640498	-0.319297
S	-3.500763	-2.487798	-0.920432
F	1.663266	3.485369	-0.238716
F	6.740021	-0.247212	2.009492
F	6.399974	-1.720142	0.489694
F	7.155063	0.231664	-0.038097
O	-2.969133	-3.376634	0.079101
O	-3.431791	-2.799336	-2.328794
O	-3.133481	-0.363158	1.241784
O	2.317625	0.043480	-1.785474
O	2.347465	1.774456	2.401363
N	-5.008283	-2.078458	-0.511737
N	-2.597194	-1.035404	-0.861799
N	2.328429	0.888610	0.310205
N	4.254404	-0.115315	-0.600604
C	-5.798275	-1.253926	-1.438503
C	-6.380538	-0.037058	-0.731725
C	-6.868866	-2.095104	-2.120009
C	-5.547438	-2.380339	0.803491
C	0.976383	1.287086	0.145069
C	-1.377345	0.773935	0.103475
C	-2.465724	-0.249080	0.248890
C	-0.056422	0.375114	0.242859
C	2.925092	0.256506	-0.768875
C	4.890699	0.085900	0.602697
C	2.940672	1.189293	1.534376
C	0.672393	2.612192	-0.110825
C	4.302387	0.707027	1.634342
C	-1.650780	2.114806	-0.130800
C	-0.630848	3.044394	-0.245722
C	4.875877	-0.777962	-1.748071
C	6.310952	-0.418661	0.765876
H	-5.118199	-0.889725	-2.210603
H	-5.610947	0.530203	-0.208761
H	-6.845057	0.621292	-1.466096
H	-7.151385	-0.312327	-0.011008
H	-6.419181	-2.926058	-2.661280
H	-7.431867	-1.489852	-2.831458
H	-7.582118	-2.498813	-1.399238
H	-5.556895	-1.505885	1.451031
H	-4.958892	-3.154254	1.283302
H	-6.563533	-2.758728	0.688964
H	-2.006311	-0.869976	-1.665534
H	0.173274	-0.664517	0.439320
H	4.807059	0.865586	2.572953
H	-0.841574	4.086516	-0.440662
H	4.861956	-1.860343	-1.636842
H	5.894352	-0.435178	-1.890173
H	4.310059	-0.519594	-2.634903

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	1.721461
S2	N12	1.614685
S2	O8	1.444056
S2	O7	1.439349
S2	N13	1.711527
F3	C27	1.326885
F4	C32	1.326678
F5	C32	1.333437
F6	C32	1.334848
O9	C22	1.201978
O10	C24	1.203275
O11	C26	1.202488
N12	C16	1.470658
N12	C19	1.453150
N13	H43	1.011187
N13	C22	1.367194
N14	C24	1.385632
N14	C26	1.401373
N14	C20	1.419183
N15	C24	1.390553
N15	C31	1.463561
N15	C25	1.375970
C16	H33	1.091460
C16	C17	1.522936
C16	C18	1.522562
C17	H35	1.090185
C17	H34	1.089746
C17	H36	1.090601
C18	H37	1.088887
C18	H38	1.090624
C18	H39	1.091430
C19	H41	1.084228
C19	H40	1.088149
C19	H42	1.090295
C20	C23	1.381283
C20	C27	1.383401
C21	C23	1.386839
C21	C29	1.388375
C21	C22	1.500758
C23	H44	1.082677
C25	C32	1.516024
C25	C28	1.340224
C26	C28	1.448047
C27	C30	1.379650
C28	H45	1.077416
C29	C30	1.384775
C30	H46	1.080937
C31	H47	1.088170
C31	H48	1.083967
C31	H49	1.083224

Total SCF energy

	Value	Units
Total Energy	-2511.19756167	Eh
Nuclear Repulsion	3840.43341942	Eh
Electronic Energy	-6351.63098109	Eh
One Electron Energy	-11095.36643433	Eh
Two Electron Energy	4743.73545324	Eh
Potential Energy	-5014.59510798	Eh
Kinetic Energy	2503.39754631	Eh
Virial Ratio	2.00311577
Dispersion correction	-0.029569425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.45089	59.92290	0.47201
y	-17.83733	18.39793	0.56060
z	-12.24458	11.34086	-0.90372
μ [Debye]			2.95743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19756167	Eh
Final Single Point Energy	-2511.22713109
Nuclear Repulsion	3840.43341942	Eh
Dispersion correction	-0.029569425	Eh

Report data

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