flazasulfuron_CONF144_gas

Title:	flazasulfuron_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428977
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF144_gas
S	-1.486418	1.135893	-0.590483
F	-3.407615	1.427069	2.488391
F	-4.158862	1.642364	0.478603
F	-5.203431	0.412789	1.891303
O	-1.245384	2.106086	0.455468
O	-2.340582	1.395414	-1.713824
O	-0.466245	-0.570109	-2.943072
O	5.912368	-1.589248	-0.916788
O	3.365938	1.281382	1.698988
N	0.027539	0.708027	-1.098189
N	-1.326659	-1.435553	-0.040475
N	1.630665	-0.622399	-2.119963
N	3.768797	-1.104555	-1.522317
N	2.480944	0.354110	-0.188690
C	-2.060654	-0.382039	0.231120
C	-3.175182	-0.419562	1.071621
C	-3.503221	-1.653549	1.616620
C	-3.987147	0.785337	1.475015
C	-2.739900	-2.767814	1.316293
C	0.305682	-0.188305	-2.110745
C	-1.651426	-2.607616	0.480140
C	2.661801	-0.441952	-1.231485
C	4.780255	-0.950272	-0.682036
C	3.504316	0.498081	0.646411
C	4.714778	-0.145954	0.450886
C	5.999222	-2.410845	-2.070310
C	2.128561	1.952115	1.898537
H	0.787559	0.876028	-0.426386
H	-4.354598	-1.750837	2.275180
H	-2.984426	-3.736691	1.727363
H	-1.013063	-3.442827	0.219481
H	1.842826	-1.245280	-2.884697
H	5.547717	-0.029318	1.126680
H	5.862522	-1.836490	-2.986892
H	6.999975	-2.834086	-2.053510
H	5.263438	-3.215116	-2.051505
H	1.302341	1.254025	2.038643
H	1.887090	2.621415	1.072094
H	2.255288	2.537472	2.804778

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	C15	1.819037
S1	N10	1.653149
S1	O5	1.446854
S1	O6	1.434867
F2	C18	1.332144
F3	C18	1.325450
F4	C18	1.338445
O7	C20	1.197670
O8	C26	1.418865
O8	C23	1.321014
O9	C27	1.421550
O9	C24	1.319328
N10	C20	1.380596
N10	H28	1.028190
N11	C21	1.322968
N11	C15	1.312404
N12	C20	1.394311
N12	C22	1.373024
N12	H32	1.008866
N13	C23	1.323980
N13	C22	1.322523
N14	C24	1.328688
N14	C22	1.324328
C15	C16	1.396432
C16	C18	1.507911
C16	C17	1.388293
C17	C19	1.383634
C17	H29	1.080745
C19	C21	1.381879
C19	H30	1.080506
C21	H31	1.083064
C23	C25	1.390945
C24	C25	1.385002
C25	H33	1.078929
C26	H34	1.090272
C26	H36	1.090222
C26	H35	1.086702
C27	H37	1.090687
C27	H38	1.090541
C27	H39	1.086267

Total SCF energy

	Value	Units
Total Energy	-1850.41149343	Eh
Nuclear Repulsion	2885.53022112	Eh
Electronic Energy	-4735.94171455	Eh
One Electron Energy	-8281.77233945	Eh
Two Electron Energy	3545.83062490	Eh
Potential Energy	-3694.61373807	Eh
Kinetic Energy	1844.20224464	Eh
Virial Ratio	2.00336690
Dispersion correction	-0.020495302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.08705	-32.49517	1.59188
y	-13.35237	11.08473	-2.26764
z	-3.48258	4.78522	1.30264
μ [Debye]			7.78186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41149343	Eh
Final Single Point Energy	-1850.43198873
Nuclear Repulsion	2885.53022112	Eh
Dispersion correction	-0.020495302	Eh

Report data

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