tritosulfuron_CONF18_gas

Title:	tritosulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426974
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_CONF18_gas
S	2.460788	-0.026396	1.691361
F	1.070536	0.109564	-1.766158
F	1.786174	1.806739	-0.649070
F	2.447051	1.492307	-2.657114
F	-5.694199	-1.640363	-0.028480
F	-6.223454	0.408945	-0.428226
F	-5.222624	-0.758601	-1.937009
O	2.503788	1.395184	1.937171
O	2.790972	-0.958595	2.738601
O	1.166074	-2.510234	0.652535
O	-2.374214	2.710269	0.988701
N	0.899778	-0.309645	1.168666
N	-0.880882	-1.597107	0.393506
N	-3.033011	-1.042016	-0.080445
N	-1.562842	0.603223	0.727134
N	-3.791465	1.168758	0.231251
C	3.468270	-0.458632	0.267931
C	3.304711	0.020370	-1.039622
C	4.522581	-1.307698	0.569178
C	4.219288	-0.377901	-2.006166
C	2.150142	0.866314	-1.516991
C	5.430976	-1.682198	-0.406947
C	5.279163	-1.214977	-1.696604
C	0.469796	-1.537320	0.745020
C	-1.844389	-0.639212	0.349673
C	-3.942279	-0.088569	-0.108531
C	-2.563221	1.466338	0.645750
C	-5.303701	-0.519625	-0.627784
C	-1.085136	3.120224	1.436789
H	4.629906	-1.691037	1.572805
H	4.112378	-0.034210	-3.024310
H	0.241009	0.471804	1.181756
H	6.245928	-2.345349	-0.152085
H	5.975855	-1.502364	-2.471948
H	-1.179330	-2.510528	0.080571
H	-1.176595	4.179886	1.653859
H	-0.326950	2.972399	0.668459
H	-0.786672	2.591860	2.342676

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	1.796664
S1	N12	1.670387
S1	O8	1.443316
S1	O9	1.440392
F2	C21	1.341754
F3	C21	1.330473
F4	C21	1.334130
F5	C28	1.329552
F6	C28	1.322124
F7	C28	1.333324
O10	C24	1.199966
O11	C29	1.424980
O11	C27	1.304110
N12	C24	1.368045
N12	H32	1.022160
N13	C24	1.396949
N13	C25	1.359349
N13	H35	1.010612
N14	C25	1.326678
N14	C26	1.317808
N15	C25	1.328680
N15	C27	1.323763
N16	C27	1.330018
N16	C26	1.311132
C17	C18	1.402102
C17	C19	1.386807
C18	C21	1.508818
C18	C20	1.388985
C19	C22	1.385010
C19	H30	1.079692
C20	C23	1.385590
C20	H31	1.079894
C22	C23	1.380057
C22	H33	1.081143
C23	H34	1.081263
C26	C28	1.519507
C29	H38	1.090358
C29	H37	1.089509
C29	H36	1.085526

Total SCF energy

	Value	Units
Total Energy	-2072.98631625	Eh
Nuclear Repulsion	3300.90323132	Eh
Electronic Energy	-5373.88954756	Eh
One Electron Energy	-9422.07381736	Eh
Two Electron Energy	4048.18426979	Eh
Potential Energy	-4139.22465059	Eh
Kinetic Energy	2066.23833434	Eh
Virial Ratio	2.00326583
Dispersion correction	-0.021568593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.61851	-26.18348	1.43503
y	0.73161	-0.61237	0.11924
z	8.65461	-9.45538	-0.80077
μ [Debye]			4.18799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98631625	Eh
Final Single Point Energy	-2073.00788484
Nuclear Repulsion	3300.90323132	Eh
Dispersion correction	-0.021568593	Eh

Report data

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