saflufenacil_CONF70_water

Title:	saflufenacil_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362462
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_CONF70_water
Cl	-3.316733	2.641091	0.962878
S	-3.623617	-2.208166	-1.337188
F	1.589394	2.882882	1.883438
F	6.491149	-1.608882	0.701109
F	6.537572	-0.757470	-1.263122
F	7.088976	0.430722	0.455248
O	-3.153483	-3.492503	-0.858294
O	-3.597453	-1.907459	-2.751225
O	-3.333759	0.779346	-1.463236
O	2.547797	2.220707	-1.237696
O	1.887875	-0.820129	2.042006
N	-5.113878	-1.940268	-0.768240
N	-2.551429	-1.144206	-0.559762
N	2.231462	0.695506	0.393870
N	4.344445	0.983667	-0.590875
C	-5.345782	-2.153190	0.680161
C	-6.515286	-3.101641	0.888081
C	-5.543397	-0.841731	1.424209
C	-6.032533	-1.057649	-1.479866
C	0.886927	1.135472	0.505401
C	-1.456391	0.913497	-0.010902
C	-2.540799	0.204619	-0.751105
C	-0.145047	0.465483	-0.120881
C	3.019036	1.357353	-0.530683
C	4.801899	-0.064526	0.169997
C	2.652775	-0.324439	1.239055
C	0.595427	2.251575	1.268753
C	4.026156	-0.712569	1.052381
C	-1.712647	2.051151	0.753666
C	-0.692736	2.721662	1.406787
C	5.164830	1.710166	-1.567818
C	6.244639	-0.502406	0.011104
H	-4.456787	-2.636125	1.087109
H	-7.451742	-2.682341	0.518041
H	-6.344905	-4.057568	0.394098
H	-6.642378	-3.293122	1.953730
H	-6.471437	-0.344651	1.139723
H	-4.719345	-0.146956	1.263913
H	-5.596885	-1.044999	2.493743
H	-7.045717	-1.343616	-1.206029
H	-5.943410	-1.193285	-2.552827
H	-5.892970	-0.005635	-1.238929
H	-1.919149	-1.569163	0.110509
H	0.084548	-0.405941	-0.720935
H	4.394980	-1.530534	1.649916
H	-0.891304	3.592552	2.016799
H	4.770495	2.713037	-1.676983
H	5.146918	1.218286	-2.537596
H	6.184535	1.814806	-1.220263

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	1.721886
S2	O8	1.445894
S2	N12	1.617513
S2	O7	1.449099
S2	N13	1.698820
F3	C27	1.328291
F4	C32	1.327088
F5	C32	1.332111
F6	C32	1.334502
O9	C22	1.210879
O10	C24	1.211327
O11	C26	1.214706
N12	C16	1.482222
N12	C19	1.459231
N13	C22	1.362371
N13	H43	1.014707
N14	C26	1.390011
N14	C24	1.383153
N14	C20	1.419078
N15	C24	1.378395
N15	C31	1.468077
N15	C25	1.373644
C16	C17	1.520043
C16	H33	1.090479
C16	C18	1.520718
C17	H35	1.089424
C17	H34	1.090730
C17	H36	1.090149
C18	H38	1.089710
C18	H37	1.090541
C18	H39	1.089992
C19	H41	1.085166
C19	H42	1.088238
C19	H40	1.087799
C20	C27	1.383244
C20	C23	1.380610
C21	C23	1.390121
C21	C29	1.394449
C21	C22	1.492096
C23	H44	1.082663
C25	C32	1.516075
C25	C28	1.341767
C26	C28	1.439329
C27	C30	1.378187
C28	H45	1.078029
C29	C30	1.384330
C30	H46	1.081662
C31	H48	1.087537
C31	H49	1.082378
C31	H47	1.083128

Solvation input


CPCM Dielectric	-0.06564945Eh
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	-2511.22742950	Eh
Nuclear Repulsion	3847.78294084	Eh
Electronic Energy	-6359.01037034	Eh
One Electron Energy	-11109.64816920	Eh
Two Electron Energy	4750.63779886	Eh
Potential Energy	-5014.51950123	Eh
Kinetic Energy	2503.29207173	Eh
Virial Ratio	2.00316997
Dispersion correction	-0.029445100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.76588	57.16407	1.39819
y	-14.81452	15.32795	0.51342
z	-1.50455	3.35855	1.85400
μ [Debye]			6.04491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2274295	Eh
Final Single Point Energy	-2511.2568746
CPCM Dielectric	-0.06564945	Eh
Nuclear Repulsion	3847.78294084	Eh
Dispersion correction	-0.029445100	Eh

Report data

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