saflufenacil_CONF120_gas

Title:	saflufenacil_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362539
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_CONF120_gas
Cl	-3.182620	2.871439	1.068557
S	-5.001739	-0.808196	-0.317886
F	1.748168	3.465511	0.684470
F	6.395910	-1.740643	-0.416054
F	6.886552	0.217398	-1.182771
F	7.043448	-0.188674	0.914914
O	-5.814000	-0.002302	-1.198320
O	-5.408815	-1.103622	1.029113
O	-2.305437	-1.297479	0.953314
O	1.940554	0.413970	-1.846624
O	2.696091	1.207601	2.552375
N	-4.593278	-2.193626	-1.049822
N	-3.572665	0.126634	-0.259320
N	2.311721	0.800769	0.350428
N	4.012731	-0.060781	-1.035013
C	-4.402681	-3.440149	-0.285774
C	-3.116120	-4.148207	-0.686221
C	-5.622457	-4.336929	-0.448037
C	-4.297439	-2.175245	-2.468908
C	0.976812	1.264711	0.488129
C	-1.407612	0.851848	0.568153
C	-2.470870	-0.201633	0.474919
C	-0.095853	0.399407	0.453971
C	2.702332	0.391144	-0.915692
C	4.876069	0.000783	0.034699
C	3.126644	0.842048	1.490878
C	0.731746	2.615236	0.672437
C	4.490380	0.418887	1.247658
C	-1.610007	2.212813	0.793008
C	-0.546048	3.097667	0.849006
C	4.405962	-0.526364	-2.365850
C	6.315480	-0.431082	-0.166985
H	-4.309530	-3.164979	0.762070
H	-2.962897	-5.003592	-0.028460
H	-3.148268	-4.530689	-1.707675
H	-2.252852	-3.493955	-0.581204
H	-6.521791	-3.836551	-0.091873
H	-5.498164	-5.255285	0.126928
H	-5.780105	-4.623181	-1.489815
H	-3.225976	-2.105887	-2.667426
H	-4.799404	-1.343405	-2.954994
H	-4.677015	-3.087799	-2.927374
H	-3.673813	1.048820	-0.658087
H	0.080537	-0.660057	0.327650
H	5.168978	0.461160	2.083455
H	-0.706708	4.150991	1.030136
H	3.505827	-0.761805	-2.921028
H	5.004727	-1.428381	-2.300167
H	4.951998	0.241205	-2.910982

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	1.727086
S2	N13	1.708681
S2	O7	1.443744
S2	O8	1.437843
S2	N12	1.619255
F3	C27	1.325227
F4	C32	1.335460
F5	C32	1.333593
F6	C32	1.326350
O9	C22	1.207107
O10	C24	1.203105
O11	C26	1.202406
N12	C19	1.449712
N12	C16	1.474421
N13	C22	1.364118
N13	H43	1.009789
N14	C20	1.419925
N14	C26	1.402294
N14	C24	1.386878
N15	C24	1.391265
N15	C31	1.463737
N15	C25	1.376018
C16	C18	1.522628
C16	H33	1.087370
C16	C17	1.522151
C17	H35	1.091189
C17	H36	1.088258
C17	H34	1.089867
C18	H37	1.089051
C18	H38	1.090601
C18	H39	1.091831
C19	H41	1.086373
C19	H40	1.091903
C19	H42	1.089506
C20	C23	1.378596
C20	C27	1.384899
C21	C23	1.392283
C21	C22	1.499677
C21	C29	1.394184
C23	H44	1.081450
C25	C32	1.516274
C25	C28	1.339715
C26	C28	1.448446
C27	C30	1.377198
C28	H45	1.077422
C29	C30	1.384959
C30	H46	1.080792
C31	H49	1.088341
C31	H47	1.083466
C31	H48	1.084651

Total SCF energy

	Value	Units
Total Energy	-2511.19855669	Eh
Nuclear Repulsion	3830.61856465	Eh
Electronic Energy	-6341.81712134	Eh
One Electron Energy	-11075.70886415	Eh
Two Electron Energy	4733.89174281	Eh
Potential Energy	-5014.57623189	Eh
Kinetic Energy	2503.37767520	Eh
Virial Ratio	2.00312413
Dispersion correction	-0.028521043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.18982	45.14822	1.95840
y	-36.94406	36.31118	-0.63289
z	-17.35221	15.59152	-1.76069
μ [Debye]			6.88442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19855669	Eh
Final Single Point Energy	-2511.22707774
Nuclear Repulsion	3830.61856465	Eh
Dispersion correction	-0.028521043	Eh

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