flazasulfuron_CONF119_gas

Title:	flazasulfuron_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428996
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_CONF119_gas
S	-0.936929	-0.488752	1.397556
F	-4.382046	0.133735	2.177838
F	-5.331249	-1.652910	1.470097
F	-3.408157	-1.783358	2.410076
O	-0.390494	-1.801943	1.657733
O	-1.519631	0.323238	2.430299
O	-0.813090	2.239383	0.158819
O	4.139871	-1.605098	-0.293387
O	5.514321	2.360334	-2.282813
N	0.312192	0.322749	0.671357
N	-1.577691	-0.573405	-1.142833
N	1.332068	2.038850	-0.514944
N	2.728175	0.184708	-0.387028
N	3.419391	2.201799	-1.397163
C	-2.133624	-0.651115	0.043568
C	-3.495556	-0.876783	0.245173
C	-4.282755	-0.975604	-0.894610
C	-4.148200	-1.035621	1.596518
C	-3.704629	-0.864786	-2.146130
C	0.186053	1.572343	0.118125
C	-2.336936	-0.676429	-2.220523
C	2.541899	1.438149	-0.768870
C	3.910791	-0.357649	-0.656834
C	4.593347	1.647630	-1.659282
C	4.913997	0.340444	-1.308859
C	3.117039	-2.320135	0.387700
C	5.208658	3.699457	-2.638378
H	1.151589	-0.215686	0.433232
H	-5.346974	-1.143155	-0.810991
H	-4.303396	-0.934825	-3.042907
H	-1.830711	-0.603291	-3.175287
H	1.244664	2.977965	-0.873099
H	5.875750	-0.097539	-1.526721
H	2.215755	-2.421644	-0.218395
H	3.528602	-3.306705	0.581102
H	2.853444	-1.851936	1.336904
H	4.365530	3.753098	-3.327612
H	6.100550	4.083718	-3.126024
H	4.981359	4.308884	-1.763351

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	1.814311
S1	N10	1.657167
S1	O5	1.445944
S1	O6	1.437160
F2	C18	1.326654
F3	C18	1.340385
F4	C18	1.329906
O7	C20	1.202034
O8	C26	1.421739
O8	C23	1.319356
O9	C27	1.418840
O9	C24	1.320958
N10	C20	1.372393
N10	H28	1.025282
N11	C21	1.322302
N11	C15	1.312497
N12	C20	1.389876
N12	C22	1.374413
N12	H32	1.008886
N13	C23	1.328731
N13	C22	1.323486
N14	C24	1.324380
N14	C22	1.322084
C15	C16	1.395145
C16	C18	1.509075
C16	C17	1.388724
C17	C19	1.383045
C17	H29	1.080568
C19	C21	1.382605
C19	H30	1.080572
C21	H31	1.083138
C23	C25	1.385241
C24	C25	1.390808
C25	H33	1.079010
C26	H34	1.090857
C26	H36	1.090725
C26	H35	1.086328
C27	H37	1.090314
C27	H39	1.090293
C27	H38	1.086704

Total SCF energy

	Value	Units
Total Energy	-1850.41496115	Eh
Nuclear Repulsion	2864.48905729	Eh
Electronic Energy	-4714.90401843	Eh
One Electron Energy	-8239.94687388	Eh
Two Electron Energy	3525.04285544	Eh
Potential Energy	-3694.61265988	Eh
Kinetic Energy	1844.19769873	Eh
Virial Ratio	2.00337126
Dispersion correction	-0.020114540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03510	-31.21932	0.81578
y	6.96323	-6.96572	-0.00248
z	-20.47601	17.79185	-2.68416
μ [Debye]			7.13074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41496115	Eh
Final Single Point Energy	-1850.43507569
Nuclear Repulsion	2864.48905729	Eh
Dispersion correction	-0.020114540	Eh

Report data

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