saflufenacil_CONF75_octanol

Title:	saflufenacil_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362494
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_octanol
Cl	-3.197380	1.533156	1.758299
S	-4.440552	-0.984148	-1.750002
F	1.698414	2.433391	2.209560
F	6.735979	-0.937503	-1.464054
F	7.059012	1.123383	-0.902358
F	7.231526	-0.433835	0.558320
O	-3.767056	-1.746826	-2.774585
O	-5.385830	0.047112	-2.122975
O	-2.017446	-1.874748	-0.327969
O	2.212178	1.611608	-1.524261
O	2.743986	-0.520152	2.431048
N	-5.105978	-1.984985	-0.679353
N	-3.273608	-0.089733	-0.893037
N	2.471377	0.503908	0.428616
N	4.242589	0.687667	-1.103304
C	-5.882657	-1.399099	0.432407
C	-5.316469	-1.821979	1.778598
C	-7.355915	-1.746763	0.288139
C	-4.786900	-3.403853	-0.648452
C	1.102571	0.736236	0.721537
C	-1.233881	0.229504	0.389021
C	-2.206219	-0.678302	-0.291120
C	0.110522	-0.014572	0.127359
C	2.933265	0.983680	-0.785326
C	5.067314	0.112838	-0.168805
C	3.239937	-0.146788	1.390475
C	0.742715	1.722783	1.623069
C	4.626370	-0.301712	1.028678
C	-1.558811	1.226245	1.306880
C	-0.575675	1.974844	1.933758
C	4.673211	1.105691	-2.440425
C	6.538097	-0.035906	-0.500209
H	-5.787229	-0.313816	0.365642
H	-4.255668	-1.584975	1.864273
H	-5.839816	-1.288970	2.572763
H	-5.445780	-2.889171	1.962733
H	-7.528262	-2.821880	0.359511
H	-7.749612	-1.398466	-0.666783
H	-7.930764	-1.268989	1.082350
H	-5.700571	-3.961777	-0.448132
H	-4.050137	-3.648678	0.114844
H	-4.411780	-3.735981	-1.610901
H	-3.360852	0.918615	-0.951110
H	0.387979	-0.799781	-0.564149
H	5.279721	-0.752189	1.759007
H	-0.825680	2.738491	2.658061
H	5.449512	0.454354	-2.821474
H	5.019314	2.137282	-2.441076
H	3.833582	1.018134	-3.120852

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	1.727102
S2	N13	1.701801
S2	O8	1.447811
S2	N12	1.609582
S2	O7	1.443968
F3	C27	1.327515
F4	C32	1.334553
F5	C32	1.333052
F6	C32	1.326527
O9	C22	1.211807
O10	C24	1.208423
O11	C26	1.211677
N12	C16	1.477330
N12	C19	1.454631
N13	C22	1.359425
N13	H43	1.013780
N14	C26	1.392574
N14	C24	1.384622
N14	C20	1.418946
N15	C24	1.379516
N15	C31	1.465630
N15	C25	1.372548
C16	H33	1.091514
C16	C18	1.520583
C16	C17	1.520403
C17	H36	1.090654
C17	H34	1.090326
C17	H35	1.090270
C18	H37	1.091180
C18	H39	1.090638
C18	H38	1.090039
C19	H41	1.088751
C19	H42	1.085049
C19	H40	1.089129
C20	C27	1.384027
C20	C23	1.378739
C21	C23	1.391208
C21	C22	1.494036
C21	C29	1.393391
C23	H44	1.082460
C25	C32	1.514977
C25	C28	1.341734
C26	C28	1.441213
C27	C30	1.377757
C28	H45	1.078507
C29	C30	1.385616
C30	H46	1.081792
C31	H48	1.088103
C31	H49	1.084262
C31	H47	1.082627

Solvation input


CPCM Dielectric	-0.04992866Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23196900	Eh
Nuclear Repulsion	3843.48615839	Eh
Electronic Energy	-6354.71812739	Eh
One Electron Energy	-11101.30108060	Eh
Two Electron Energy	4746.58295321	Eh
Potential Energy	-5014.55140460	Eh
Kinetic Energy	2503.31943560	Eh
Virial Ratio	2.00316082
Dispersion correction	-0.029880669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.24903	58.22976	0.98073
y	-19.73522	20.37199	0.63677
z	-2.38058	3.32613	0.94555
μ [Debye]			3.82231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.231969	Eh
Final Single Point Energy	-2511.26184967
CPCM Dielectric	-0.04992866	Eh
Nuclear Repulsion	3843.48615839	Eh
Dispersion correction	-0.029880669	Eh

Report data

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