saflufenacil_CONF106_water

Title:	saflufenacil_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362486
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_CONF106_water
Cl	-3.225057	3.434902	0.285311
S	-4.263993	-1.647583	0.831002
F	1.760896	3.480880	0.499574
F	6.126865	-1.504891	1.488106
F	6.264426	-1.489656	-0.648794
F	6.863158	0.241775	0.495624
O	-5.335473	-0.753004	1.211282
O	-3.785304	-2.638606	1.774258
O	-3.762607	0.713890	-0.922748
O	2.479043	1.538468	-1.891467
O	1.596920	0.018374	2.277072
N	-4.641667	-2.357952	-0.565469
N	-2.871194	-0.703758	0.598338
N	2.055697	0.793618	0.194906
N	4.178335	0.515473	-0.774428
C	-3.676124	-3.319593	-1.145057
C	-3.038131	-2.774419	-2.412992
C	-4.347433	-4.663415	-1.377654
C	-5.668570	-1.806051	-1.441774
C	0.773109	1.397665	0.135375
C	-1.628561	1.249489	-0.015173
C	-2.855537	0.418486	-0.176913
C	-0.374354	0.649427	-0.035212
C	2.886671	0.983159	-0.895179
C	4.554908	-0.194218	0.339829
C	2.393965	0.123442	1.366726
C	0.656951	2.763827	0.323356
C	3.729687	-0.409854	1.375237
C	-1.708117	2.629165	0.175097
C	-0.567321	3.394632	0.343943
C	5.050501	0.740495	-1.933353
C	5.966334	-0.742882	0.413785
H	-2.883672	-3.470380	-0.411670
H	-2.269534	-3.468061	-2.753577
H	-3.761236	-2.666992	-3.222185
H	-2.561720	-1.808012	-2.246382
H	-5.138112	-4.601769	-2.126462
H	-4.773302	-5.060214	-0.456812
H	-3.610223	-5.379239	-1.741388
H	-6.174446	-2.634370	-1.933508
H	-5.263654	-1.142487	-2.203051
H	-6.417231	-1.269329	-0.869645
H	-2.125823	-0.869908	1.267398
H	-0.283865	-0.418616	-0.189500
H	4.033233	-0.963443	2.249064
H	-0.625231	4.462059	0.509010
H	6.069380	0.932565	-1.622814
H	4.713141	1.626575	-2.455696
H	5.018538	-0.102958	-2.618076

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	1.721182
S2	O7	1.446704
S2	N13	1.698478
S2	O8	1.449483
S2	N12	1.611643
F3	C27	1.328124
F4	C32	1.326874
F5	C32	1.332518
F6	C32	1.334369
O9	C22	1.210913
O10	C24	1.211247
O11	C26	1.214516
N12	C16	1.480861
N12	C19	1.458436
N13	H43	1.015296
N13	C22	1.364071
N14	C20	1.418960
N14	C24	1.383737
N14	C26	1.391662
N15	C25	1.373695
N15	C24	1.379024
N15	C31	1.467793
C16	C18	1.520071
C16	H33	1.090217
C16	C17	1.520496
C17	H36	1.090261
C17	H34	1.089898
C17	H35	1.090511
C18	H38	1.089387
C18	H39	1.090039
C18	H37	1.090728
C19	H41	1.088033
C19	H42	1.084387
C19	H40	1.088037
C20	C23	1.380446
C20	C27	1.383918
C21	C23	1.390508
C21	C29	1.395005
C21	C22	1.490703
C23	H44	1.082917
C25	C32	1.516122
C25	C28	1.341476
C26	C28	1.438273
C27	C30	1.377382
C28	H45	1.078042
C29	C30	1.384147
C30	H46	1.081666
C31	H48	1.082493
C31	H47	1.082331
C31	H49	1.086867

Solvation input


CPCM Dielectric	-0.06569027Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22634208	Eh
Nuclear Repulsion	3854.96728893	Eh
Electronic Energy	-6366.19363101	Eh
One Electron Energy	-11123.96861739	Eh
Two Electron Energy	4757.77498639	Eh
Potential Energy	-5014.53029304	Eh
Kinetic Energy	2503.30395096	Eh
Virial Ratio	2.00316477
Dispersion correction	-0.028890688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.35704	43.04373	3.68669
y	-30.84494	29.49233	-1.35261
z	-22.10532	19.90266	-2.20266
μ [Debye]			11.44457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22634208	Eh
Final Single Point Energy	-2511.25523277
CPCM Dielectric	-0.06569027	Eh
Nuclear Repulsion	3854.96728893	Eh
Dispersion correction	-0.028890688	Eh

Report data

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