saflufenacil_CONF75_gas

Title:	saflufenacil_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362531
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_CONF75_gas
Cl	-3.151001	1.544070	1.798673
S	-4.433597	-0.941975	-1.729129
F	1.754408	2.435827	2.148594
F	6.753327	-0.894608	-1.495867
F	7.088210	1.174161	-0.974916
F	7.297054	-0.357549	0.507758
O	-3.774914	-1.698044	-2.758670
O	-5.338677	0.138534	-2.040972
O	-2.054791	-1.935403	-0.193482
O	2.149445	1.397021	-1.595401
O	2.859193	-0.441524	2.486296
N	-5.138749	-1.959828	-0.685491
N	-3.242784	-0.116702	-0.820473
N	2.497238	0.449052	0.428772
N	4.253754	0.673771	-1.125130
C	-5.965692	-1.400010	0.393885
C	-5.429626	-1.781581	1.767249
C	-7.422474	-1.804375	0.211201
C	-4.799358	-3.372045	-0.654477
C	1.133071	0.674563	0.746848
C	-1.211503	0.167936	0.465975
C	-2.205146	-0.738649	-0.193590
C	0.128228	-0.094151	0.200436
C	2.913335	0.883238	-0.821446
C	5.113170	0.162274	-0.180831
C	3.312033	-0.108487	1.422995
C	0.791291	1.696106	1.616502
C	4.702631	-0.224618	1.034872
C	-1.517787	1.197694	1.350662
C	-0.521826	1.960818	1.938981
C	4.673140	1.111476	-2.457438
C	6.578463	0.021485	-0.540230
H	-5.914397	-0.313811	0.310429
H	-4.379648	-1.513401	1.879052
H	-5.991403	-1.253316	2.537690
H	-5.532079	-2.848669	1.967037
H	-7.558595	-2.883100	0.301174
H	-7.790043	-1.490505	-0.764426
H	-8.042685	-1.335090	0.975446
H	-5.715592	-3.951284	-0.540441
H	-4.116309	-3.614056	0.157884
H	-4.334541	-3.667256	-1.588473
H	-3.294159	0.890680	-0.870538
H	0.382873	-0.910520	-0.461859
H	5.381359	-0.626320	1.768922
H	-0.762021	2.750235	2.637041
H	5.376016	0.410952	-2.893379
H	5.112138	2.106686	-2.428643
H	3.797512	1.144214	-3.094074

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	1.728606
S2	O8	1.443577
S2	N13	1.710195
S2	N12	1.619396
S2	O7	1.437170
F3	C27	1.325859
F4	C32	1.335307
F5	C32	1.333213
F6	C32	1.326016
O9	C22	1.206162
O10	C24	1.202708
O11	C26	1.202741
N12	C19	1.452758
N12	C16	1.470470
N13	H43	1.009933
N13	C22	1.362532
N14	C26	1.401150
N14	C24	1.387335
N14	C20	1.418795
N15	C24	1.390260
N15	C31	1.463733
N15	C25	1.375473
C16	H33	1.090607
C16	C18	1.522859
C16	C17	1.522856
C17	H36	1.090453
C17	H34	1.089438
C17	H35	1.090063
C18	H38	1.088793
C18	H37	1.090996
C18	H39	1.090395
C19	H41	1.088603
C19	H42	1.084229
C19	H40	1.089957
C20	C27	1.384436
C20	C23	1.378113
C21	C23	1.390712
C21	C29	1.391719
C21	C22	1.498082
C23	H44	1.081636
C25	C32	1.515280
C25	C28	1.340209
C26	C28	1.448409
C27	C30	1.377803
C28	H45	1.077435
C29	C30	1.385791
C30	H46	1.080815
C31	H48	1.088114
C31	H49	1.083098
C31	H47	1.083888

Total SCF energy

	Value	Units
Total Energy	-2511.19872663	Eh
Nuclear Repulsion	3838.05799190	Eh
Electronic Energy	-6349.25671853	Eh
One Electron Energy	-11090.59168010	Eh
Two Electron Energy	4741.33496157	Eh
Potential Energy	-5014.60453947	Eh
Kinetic Energy	2503.40581284	Eh
Virial Ratio	2.00311292
Dispersion correction	-0.029733270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.07395	58.82698	0.75303
y	-19.84474	20.27160	0.42686
z	-2.51142	3.14135	0.62993
μ [Debye]			2.72112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19872663	Eh
Final Single Point Energy	-2511.2284599
Nuclear Repulsion	3838.0579919	Eh
Dispersion correction	-0.029733270	Eh

Report data

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