saflufenacil_CONF3_gas

Title:	saflufenacil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362534
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_CONF3_gas
Cl	-3.835294	2.446819	0.908686
S	-3.092968	-1.604598	-1.324760
F	0.925433	1.806257	2.325126
F	6.143811	-0.977957	-1.259706
F	6.408738	0.223841	0.516341
F	5.906535	-1.854621	0.680416
O	-1.699037	-1.939087	-1.488731
O	-4.121686	-2.415756	-1.932811
O	-3.297098	2.139946	-2.253051
O	2.138985	2.156242	-1.276939
O	1.139634	-1.311091	1.464110
N	-3.369466	-1.319150	0.267141
N	-3.394453	-0.088039	-2.005534
N	1.647972	0.431862	0.097838
N	3.826658	0.720789	-0.747179
C	-2.455500	-1.957105	1.242504
C	-2.694534	-3.455452	1.379461
C	-2.555624	-1.256073	2.589313
C	-4.774003	-1.183536	0.625617
C	0.330389	0.939094	0.240863
C	-1.916488	1.241893	-0.562718
C	-2.917883	1.160164	-1.669796
C	-0.628374	0.758852	-0.736664
C	2.514178	1.178494	-0.686575
C	4.215141	-0.383794	-0.027388
C	1.968562	-0.724543	0.814870
C	-0.004083	1.624296	1.393553
C	3.361593	-1.104616	0.712721
C	-2.225720	1.912596	0.614824
C	-1.277105	2.110818	1.602134
C	4.717962	1.444783	-1.655083
C	5.683400	-0.755980	-0.028250
H	-1.444704	-1.789447	0.875298
H	-1.988681	-3.878711	2.094386
H	-3.699980	-3.673475	1.743746
H	-2.553620	-3.978022	0.433655
H	-1.710866	-1.563996	3.204155
H	-3.466342	-1.511878	3.132871
H	-2.505647	-0.173998	2.483266
H	-5.294738	-0.567748	-0.104770
H	-4.841082	-0.662192	1.576606
H	-5.293337	-2.140444	0.700902
H	-4.044891	-0.112104	-2.781864
H	-0.359205	0.237672	-1.643770
H	3.677896	-1.963861	1.280583
H	-1.522064	2.627453	2.519388
H	5.631131	1.748588	-1.153901
H	4.202629	2.338078	-1.984228
H	4.956854	0.843777	-2.529133

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	1.721185
S2	O7	1.442849
S2	N12	1.640756
S2	O8	1.444287
S2	N13	1.689467
F3	C27	1.328510
F4	C32	1.333318
F5	C32	1.335194
F6	C32	1.326276
O9	C22	1.201650
O10	C24	1.202202
O11	C26	1.205269
N12	C16	1.481099
N12	C19	1.455892
N13	H43	1.013083
N13	C22	1.377625
N14	C26	1.397922
N14	C20	1.419072
N14	C24	1.386750
N15	C31	1.463858
N15	C24	1.391320
N15	C25	1.374453
C16	C18	1.521632
C16	C17	1.523463
C16	H33	1.088420
C17	H34	1.090181
C17	H35	1.091402
C17	H36	1.089718
C18	H39	1.088407
C18	H37	1.089249
C18	H38	1.091008
C19	H40	1.088037
C19	H41	1.086591
C19	H42	1.091352
C20	C23	1.381040
C20	C27	1.382052
C21	C22	1.495023
C21	C29	1.389990
C21	C23	1.386659
C23	H44	1.080242
C25	C32	1.514697
C25	C28	1.340108
C26	C28	1.447558
C27	C30	1.378693
C28	H45	1.077412
C29	C30	1.383453
C30	H46	1.080866
C31	H47	1.085062
C31	H49	1.087309
C31	H48	1.082534

Total SCF energy

	Value	Units
Total Energy	-2511.19460922	Eh
Nuclear Repulsion	4074.62698002	Eh
Electronic Energy	-6585.82158924	Eh
One Electron Energy	-11563.74301546	Eh
Two Electron Energy	4977.92142621	Eh
Potential Energy	-5014.62254832	Eh
Kinetic Energy	2503.42793910	Eh
Virial Ratio	2.00310241
Dispersion correction	-0.035370729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20086	33.18689	0.98603
y	-15.83202	15.67867	-0.15334
z	6.04933	-5.08747	0.96186
μ [Debye]			3.52289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19460922	Eh
Final Single Point Energy	-2511.22997995
Nuclear Repulsion	4074.62698002	Eh
Dispersion correction	-0.035370729	Eh

Report data

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