tritosulfuron_CONF7_gas

Title:	tritosulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426966
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF7_gas
S	2.304700	0.781463	-1.499814
F	3.084167	0.267624	3.012166
F	3.470595	1.862213	1.640121
F	1.614831	0.756608	1.538147
F	-5.646315	-1.994448	-0.355218
F	-5.534878	-1.263014	1.668785
F	-6.376839	-0.026636	0.119282
O	2.600179	0.615861	-2.898987
O	2.315912	2.088307	-0.887491
O	0.947505	-1.841397	-2.156587
O	-2.413300	2.539684	0.920383
N	0.754500	0.217058	-1.195864
N	-1.052297	-1.250706	-1.296325
N	-3.179934	-1.074522	-0.506712
N	-1.667293	0.699558	-0.188481
N	-3.862500	0.874967	0.631045
C	3.355260	-0.357310	-0.595056
C	3.568823	-0.335896	0.791585
C	3.995318	-1.299548	-1.385756
C	4.435964	-1.272704	1.336680
C	2.934273	0.652718	1.740547
C	4.855757	-2.226533	-0.819755
C	5.076222	-2.211350	0.542049
C	0.292681	-1.003069	-1.598595
C	-1.984331	-0.506149	-0.643002
C	-4.051115	-0.327096	0.136825
C	-2.637929	1.348667	0.439998
C	-5.430370	-0.917548	0.385406
C	-1.116330	3.115257	0.782153
H	3.820257	-1.313496	-2.450427
H	4.622051	-1.281571	2.399983
H	0.121148	0.839495	-0.689476
H	5.345485	-2.955323	-1.450188
H	5.744611	-2.928377	0.998723
H	-1.375993	-2.157531	-1.603451
H	-1.182602	4.092656	1.249349
H	-0.835661	3.233636	-0.264535
H	-0.358382	2.522434	1.292192

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	1.794176
S1	N12	1.677516
S1	O9	1.443228
S1	O8	1.439589
F2	C21	1.337079
F3	C21	1.326878
F4	C21	1.338912
F5	C28	1.324715
F6	C28	1.333166
F7	C28	1.326782
O10	C24	1.201226
O11	C29	1.425666
O11	C27	1.303744
N12	C24	1.365349
N12	H32	1.022248
N13	C24	1.400592
N13	C25	1.360104
N13	H35	1.010662
N14	C25	1.330823
N14	C26	1.315957
N15	C25	1.326963
N15	C27	1.326070
N16	C27	1.326825
N16	C26	1.313311
C17	C18	1.403154
C17	C19	1.386612
C18	C21	1.510146
C18	C20	1.388046
C19	C22	1.385646
C19	H30	1.079058
C20	C23	1.386515
C20	H31	1.079500
C22	C23	1.379618
C22	H33	1.080932
C23	H34	1.081399
C26	C28	1.520780
C29	H37	1.090112
C29	H38	1.089066
C29	H36	1.085345

Total SCF energy

	Value	Units
Total Energy	-2072.98820146	Eh
Nuclear Repulsion	3254.56908763	Eh
Electronic Energy	-5327.55728910	Eh
One Electron Energy	-9329.45775068	Eh
Two Electron Energy	4001.90046159	Eh
Potential Energy	-4139.20620641	Eh
Kinetic Energy	2066.21800494	Eh
Virial Ratio	2.00327661
Dispersion correction	-0.020736117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.54952	-22.29445	1.25507
y	0.43948	-1.19203	-0.75254
z	-7.55055	8.21328	0.66273
μ [Debye]			4.08331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98820146	Eh
Final Single Point Energy	-2073.00893758
Nuclear Repulsion	3254.56908763	Eh
Dispersion correction	-0.020736117	Eh

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