flucetosulfuron_CONF72_water

Title:	flucetosulfuron_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425549
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF72_water
S	2.010405	-1.785407	1.334710
F	1.567756	2.764733	2.047507
O	0.958009	2.105992	-0.608703
O	2.112452	-0.881041	2.466028
O	2.508544	-3.136515	1.465171
O	-1.407337	2.089369	-3.282322
O	-0.121606	0.371664	-1.516001
O	0.553721	-3.120671	-0.854918
O	-2.457501	1.003688	2.805660
O	-5.382603	0.086081	-0.674379
N	3.087654	0.751297	-1.593279
N	0.386852	-1.810252	0.991577
N	-1.448968	-2.191553	-0.372532
N	-1.920746	-0.584914	1.245937
N	-3.427698	-1.084284	-0.500181
C	1.660629	1.241744	0.270160
C	2.528716	0.266478	-0.497072
C	2.484402	2.113333	1.214860
C	2.750721	-1.057622	-0.104480
C	3.369637	3.146039	0.566947
C	3.567823	-1.871922	-0.875652
C	4.147866	-1.342831	-2.011794
C	3.871001	-0.025928	-2.328990
C	0.081644	1.555127	-1.445344
C	-0.116748	-2.414849	-0.132109
C	-0.600198	2.618546	-2.274441
C	-2.292400	-1.235909	0.154772
C	-2.672717	1.629271	-2.849332
C	-2.766864	0.329963	1.711687
C	-4.248913	-0.151745	-0.037330
C	-3.973400	0.606957	1.092894
C	-1.208260	0.767469	3.448246
C	-5.685588	-0.658344	-1.852592
H	0.930949	0.707195	0.878741
H	3.079580	1.451937	1.845441
H	4.143070	2.668741	-0.030947
H	2.814879	3.830624	-0.072863
H	3.870883	3.726749	1.340702
H	3.749736	-2.901004	-0.602459
H	4.790469	-1.941400	-2.640099
H	-0.248573	-1.191281	1.518391
H	4.297152	0.426399	-3.215619
H	0.169909	3.233689	-2.746983
H	-1.155946	3.280160	-1.595521
H	-3.287475	1.487211	-3.737227
H	-2.607647	0.676389	-2.321862
H	-3.172128	2.358815	-2.202463
H	-4.652104	1.360100	1.464822
H	-1.237189	1.344576	4.368007
H	-1.065818	-0.283567	3.697189
H	-0.375688	1.128129	2.843575
H	-6.635282	-0.268984	-2.207757
H	-4.930735	-0.519645	-2.626507
H	-5.790654	-1.721731	-1.640924
H	-1.794111	-2.641613	-1.209837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.774544
S1	N12	1.659603
S1	O4	1.451954
S1	O5	1.445910
F2	C18	1.399237
O3	C16	1.418802
O3	C24	1.330953
O6	C28	1.414340
O6	C26	1.395466
O7	C24	1.202866
O8	C25	1.212504
O9	C32	1.424542
O9	C29	1.321510
O10	C33	1.426238
O10	C30	1.321985
N11	C23	1.326266
N11	C17	1.322547
N12	C25	1.371795
N12	H41	1.031709
N13	C27	1.379378
N13	C25	1.372033
N13	H55	1.011315
N14	C29	1.330353
N14	C27	1.323844
N15	C30	1.325992
N15	C27	1.319415
C16	C18	1.526672
C16	C17	1.514386
C16	H34	1.090205
C17	C19	1.398805
C18	C20	1.506623
C18	H35	1.090557
C19	C21	1.387605
C20	H38	1.089573
C20	H37	1.088931
C20	H36	1.087883
C21	C22	1.381016
C21	H39	1.080156
C22	C23	1.382570
C22	H40	1.079810
C23	H42	1.082735
C24	C26	1.511016
C26	H44	1.098873
C26	H43	1.093052
C28	H47	1.095484
C28	H46	1.091074
C28	H45	1.089250
C29	C31	1.383965
C30	C31	1.388864
C31	H48	1.079905
C32	H51	1.090357
C32	H50	1.089467
C32	H49	1.086209
C33	H53	1.089947
C33	H54	1.089327
C33	H52	1.086122

Solvation input


CPCM Dielectric	-0.05333626Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
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	-2072.98850261	Eh
Nuclear Repulsion	4167.59543167	Eh
Electronic Energy	-6240.58393428	Eh
One Electron Energy	-11138.20406595	Eh
Two Electron Energy	4897.62013167	Eh
Potential Energy	-4138.42722898	Eh
Kinetic Energy	2065.43872637	Eh
Virial Ratio	2.00365529
Dispersion correction	-0.038713459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.01954	8.94657	-1.07297
y	13.24979	-11.59621	1.65358
z	-10.07566	8.98565	-1.09001
μ [Debye]			5.72538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98850261	Eh
Final Single Point Energy	-2073.02721607
CPCM Dielectric	-0.05333626	Eh
Nuclear Repulsion	4167.59543167	Eh
Dispersion correction	-0.038713459	Eh

Report data

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