flazasulfuron_CONF123_gas

Title:	flazasulfuron_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428994
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_CONF123_gas
S	-1.824537	1.191059	1.201322
F	-1.828005	-0.580705	-3.098881
F	-1.078595	0.950610	-1.806053
F	-0.543689	-1.111562	-1.468045
O	-2.205966	1.174694	2.583779
O	-1.714599	2.430915	0.465553
O	-0.907614	-1.555716	1.899714
O	5.597894	-1.451300	-0.005665
O	3.167550	2.432729	-0.757755
N	-0.344391	0.455550	0.999063
N	-4.039637	-0.123959	1.026248
N	1.234751	-1.227554	1.265891
N	3.412561	-1.338961	0.634102
N	2.181423	0.637016	0.249139
C	-2.953768	0.068970	0.319907
C	-2.754165	-0.485402	-0.949496
C	-3.759800	-1.319941	-1.422251
C	-1.541861	-0.294423	-1.824944
C	-4.895856	-1.540126	-0.665589
C	-0.079654	-0.817883	1.431688
C	-4.998065	-0.902340	0.556244
C	2.315462	-0.604134	0.688564
C	4.471651	-0.766906	0.081893
C	3.252715	1.197441	-0.302896
C	4.461034	0.530232	-0.418826
C	5.623838	-2.778834	0.494387
C	1.929807	3.122633	-0.649001
H	0.420693	0.997449	0.582839
H	-3.665503	-1.798466	-2.386357
H	-5.684187	-2.186888	-1.023125
H	-5.873569	-1.019193	1.183126
H	1.406531	-2.174832	1.567642
H	5.331004	0.984545	-0.867062
H	4.908136	-3.419643	-0.021283
H	6.632046	-3.140741	0.311671
H	5.413243	-2.812865	1.563602
H	1.132658	2.620819	-1.198204
H	2.100768	4.101922	-1.086946
H	1.621704	3.246775	0.390092

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	1.819653
S1	N10	1.665147
S1	O6	1.445920
S1	O5	1.434205
F2	C18	1.336694
F3	C18	1.328563
F4	C18	1.338447
O7	C20	1.203729
O8	C26	1.418828
O8	C23	1.320789
O9	C27	1.421198
O9	C24	1.319123
N10	C20	1.370723
N10	H28	1.025793
N11	C21	1.321123
N11	C15	1.309676
N12	C20	1.386715
N12	C22	1.374735
N12	H32	1.008909
N13	C23	1.324331
N13	C22	1.321576
N14	C24	1.329092
N14	C22	1.323448
C15	C16	1.399483
C16	C18	1.507502
C16	C17	1.389696
C17	C19	1.382621
C17	H29	1.080453
C19	C21	1.382061
C19	H30	1.080555
C21	H31	1.083117
C23	C25	1.390467
C24	C25	1.385151
C25	H33	1.078964
C26	H34	1.090312
C26	H36	1.090289
C26	H35	1.086667
C27	H39	1.090895
C27	H37	1.090361
C27	H38	1.086292

Total SCF energy

	Value	Units
Total Energy	-1850.41055964	Eh
Nuclear Repulsion	2963.40761073	Eh
Electronic Energy	-4813.81817037	Eh
One Electron Energy	-8437.50562105	Eh
Two Electron Energy	3623.68745067	Eh
Potential Energy	-3694.61355866	Eh
Kinetic Energy	1844.20299903	Eh
Virial Ratio	2.00336599
Dispersion correction	-0.021910625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.21699	-15.58169	0.63530
y	-3.42713	2.03799	-1.38914
z	4.82320	-6.28121	-1.45801
μ [Debye]			5.36741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41055964	Eh
Final Single Point Energy	-1850.43247026
Nuclear Repulsion	2963.40761073	Eh
Dispersion correction	-0.021910625	Eh

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