flupyrsulfuron_CONF21_water

Title:	flupyrsulfuron_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426330
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF21_water
S	-1.808663	1.615793	0.257091
F	0.856522	-2.112725	-2.393044
F	1.511063	-2.024593	-0.347714
F	0.608353	-3.825225	-1.113099
O	-1.813836	2.388231	-0.967552
O	-2.731034	1.923756	1.326693
O	-5.135828	-0.712472	1.180557
O	-4.809969	0.817526	-0.424721
O	-0.617140	0.338466	2.600110
O	3.007563	2.530281	-1.999980
O	5.939863	0.402967	0.903441
N	-0.827023	-0.679720	-0.497992
N	-0.249471	1.699331	0.812685
N	1.513563	0.693110	1.953368
N	2.242486	1.647108	-0.035886
N	3.719850	0.537523	1.430859
C	-1.961540	-0.133846	-0.147321
C	-3.158826	-0.825269	-0.032486
C	-0.796852	-1.977253	-0.742388
C	-3.111041	-2.191653	-0.270156
C	-1.912085	-2.786413	-0.631567
C	-4.453819	-0.133828	0.221832
C	0.556248	-2.495385	-1.149915
C	0.160246	0.869709	1.836279
C	2.531147	0.976417	1.064932
C	3.248430	1.885207	-0.871910
C	4.717435	0.801444	0.597693
C	4.544122	1.481544	-0.601982
C	-6.423761	-0.166234	1.498193
C	1.667464	2.914849	-2.302411
C	6.156678	-0.291181	2.130225
H	-4.004571	-2.794736	-0.189953
H	-1.871592	-3.849627	-0.816230
H	1.787835	0.134046	2.750708
H	5.363278	1.681609	-1.276562
H	-6.798308	-0.759918	2.325329
H	-6.340821	0.874986	1.805651
H	-7.102890	-0.248835	0.651274
H	1.714328	3.403710	-3.271060
H	1.275444	3.620343	-1.569853
H	1.007887	2.049710	-2.376289
H	5.605662	-1.230260	2.164818
H	7.221939	-0.501172	2.162490
H	5.886325	0.318641	2.991379
H	0.479702	1.948479	0.124902

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	C17	1.802264
S1	N13	1.657330
S1	O5	1.447908
S1	O6	1.445565
F2	C23	1.334902
F3	C23	1.332983
F4	C23	1.331370
O7	C29	1.434587
O7	C22	1.311152
O8	C22	1.204138
O9	C24	1.212430
O10	C30	1.426612
O10	C26	1.321620
O11	C31	1.426131
O11	C27	1.321588
N12	C19	1.320694
N12	C17	1.306934
N13	C24	1.379814
N13	H45	1.032867
N14	C25	1.380239
N14	C24	1.369804
N14	H34	1.011696
N15	C26	1.329493
N15	C25	1.320966
N16	C27	1.326271
N16	C25	1.318918
C17	C18	1.387352
C18	C22	1.489891
C18	C20	1.387723
C19	C23	1.505131
C19	C21	1.382305
C20	C21	1.386309
C20	H32	1.080989
C21	H33	1.079891
C26	C28	1.383699
C27	C28	1.389890
C28	H35	1.079861
C29	H37	1.088829
C29	H38	1.088720
C29	H36	1.084850
C30	H41	1.090397
C30	H40	1.089974
C30	H39	1.086030
C31	H42	1.089351
C31	H44	1.089293
C31	H43	1.086240

Solvation input


CPCM Dielectric	-0.05725015Eh
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	-2078.34572310	Eh
Nuclear Repulsion	3642.01995936	Eh
Electronic Energy	-5720.36568246	Eh
One Electron Energy	-10104.08742039	Eh
Two Electron Energy	4383.72173793	Eh
Potential Energy	-4149.57559202	Eh
Kinetic Energy	2071.22986892	Eh
Virial Ratio	2.00343557
Dispersion correction	-0.025510704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86358	0.06732	0.93090
y	10.52389	-13.46387	-2.93999
z	7.84015	-7.76251	0.07765
μ [Debye]			7.84100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.3457231	Eh
Final Single Point Energy	-2078.3712338
CPCM Dielectric	-0.05725015	Eh
Nuclear Repulsion	3642.01995936	Eh
Dispersion correction	-0.025510704	Eh

Report data

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