flupyrsulfuron_CONF24_gas

Title:	flupyrsulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426378
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_CONF24_gas
S	-1.748492	1.419110	0.080157
F	0.547713	-2.469443	-2.574566
F	1.214840	-2.656150	-0.538448
F	0.085357	-4.248607	-1.451372
O	-1.681821	2.155021	-1.159845
O	-2.635949	1.785827	1.152695
O	-5.098499	-0.566537	1.340579
O	-4.900031	0.750511	-0.465599
O	-0.509713	-0.050986	2.353761
O	3.160563	2.804744	-1.863763
O	6.099658	0.893241	1.181964
N	-0.977918	-0.975959	-0.687726
N	-0.177203	1.386099	0.615823
N	1.609348	0.515067	1.819378
N	2.362631	1.685005	-0.042887
N	3.850550	0.705373	1.503834
C	-2.037348	-0.326788	-0.279113
C	-3.276008	-0.918181	-0.060229
C	-1.067530	-2.277374	-0.891867
C	-3.350336	-2.289307	-0.249910
C	-2.232208	-2.990641	-0.672728
C	-4.504174	-0.124056	0.247041
C	0.209152	-2.921535	-1.368692
C	0.235070	0.572629	1.643732
C	2.643891	0.996580	1.051380
C	3.392880	2.121494	-0.759877
C	4.867645	1.151214	0.781850
C	4.706249	1.883474	-0.389027
C	-6.268521	0.135456	1.754396
C	1.814357	3.032266	-2.260293
C	6.281005	0.140680	2.371014
H	-4.280317	-2.812515	-0.072622
H	-2.279606	-4.059264	-0.821329
H	1.896721	-0.049876	2.604319
H	5.543605	2.238371	-0.969592
H	-7.063121	0.062004	1.011676
H	-6.585955	-0.336592	2.679588
H	-6.046967	1.186626	1.935429
H	1.279732	2.099751	-2.445103
H	1.873339	3.598205	-3.185441
H	1.263518	3.615311	-1.521159
H	5.848695	0.641805	3.237398
H	5.842742	-0.854408	2.290691
H	7.356311	0.053856	2.501396
H	0.546576	1.722336	-0.029742

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	1.805733
S1	N13	1.660415
S1	O5	1.443473
S1	O6	1.439583
F2	C23	1.331594
F3	C23	1.330843
F4	C23	1.335396
O7	C29	1.425830
O7	C22	1.320923
O8	C22	1.195586
O9	C24	1.203220
O10	C30	1.421715
O10	C26	1.318850
O11	C31	1.418829
O11	C27	1.320794
N12	C19	1.320373
N12	C17	1.307968
N13	C24	1.374154
N13	H45	1.026482
N14	C24	1.386652
N14	C25	1.375484
N14	H34	1.008899
N15	C26	1.328913
N15	C25	1.323048
N16	C27	1.324582
N16	C25	1.321190
C17	C18	1.389940
C18	C22	1.494470
C18	C20	1.386178
C19	C23	1.507389
C19	C21	1.383202
C20	C21	1.385949
C20	H32	1.081685
C21	H33	1.079946
C26	C28	1.385324
C27	C28	1.390398
C28	H35	1.078968
C29	H36	1.090146
C29	H38	1.089412
C29	H37	1.086082
C30	H41	1.090726
C30	H39	1.090671
C30	H40	1.086124
C31	H43	1.090287
C31	H42	1.090247
C31	H44	1.086656

Total SCF energy

	Value	Units
Total Energy	-2078.32111131	Eh
Nuclear Repulsion	3586.42522406	Eh
Electronic Energy	-5664.74633537	Eh
One Electron Energy	-9991.77249493	Eh
Two Electron Energy	4327.02615957	Eh
Potential Energy	-4149.60497478	Eh
Kinetic Energy	2071.28386347	Eh
Virial Ratio	2.00339753
Dispersion correction	-0.024358414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04077	-2.51809	0.52268
y	14.91449	-16.23027	-1.31578
z	10.60814	-10.13078	0.47735
μ [Debye]			3.79771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32111131	Eh
Final Single Point Energy	-2078.34546972
Nuclear Repulsion	3586.42522406	Eh
Dispersion correction	-0.024358414	Eh

Report data

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