tritosulfuron_CONF23_gas

Title:	tritosulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426971
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_CONF23_gas
S	1.985814	-0.132774	1.713913
F	1.213066	1.391404	-0.863606
F	2.845523	2.680070	-0.275767
F	2.672947	1.999050	-2.299994
F	-3.077735	2.693796	-0.891044
F	-4.113928	2.327351	0.965812
F	-1.961705	2.349828	0.920467
O	1.776473	1.276625	1.923527
O	2.327686	-1.008243	2.804550
O	1.172695	-2.825298	0.685619
O	-5.176224	-1.755300	-1.410672
N	0.545314	-0.663532	1.028107
N	-0.921082	-2.236802	0.109589
N	-1.949100	-0.156539	0.204130
N	-3.052382	-2.044366	-0.660022
N	-4.148825	0.042676	-0.598736
C	3.198284	-0.396809	0.420766
C	3.365610	0.423128	-0.703961
C	4.035942	-1.482156	0.628844
C	4.396760	0.124193	-1.584657
C	2.516254	1.632743	-1.021549
C	5.056087	-1.763555	-0.264431
C	5.238013	-0.956637	-1.369311
C	0.348575	-1.952039	0.631646
C	-2.000431	-1.445568	-0.116204
C	-3.052403	0.514774	-0.067440
C	-4.091989	-1.260622	-0.877746
C	-3.047511	2.001733	0.245327
C	-5.206175	-3.138594	-1.740935
H	3.890712	-2.110796	1.493882
H	4.555308	0.739534	-2.457474
H	-0.197986	0.027032	0.898927
H	5.701651	-2.612619	-0.088095
H	6.033160	-1.160817	-2.073252
H	-1.030619	-3.201460	-0.168764
H	-5.057602	-3.763124	-0.860281
H	-4.447513	-3.388714	-2.482243
H	-6.194344	-3.316922	-2.154008

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	1.792213
S1	N12	1.681391
S1	O8	1.440197
S1	O9	1.439726
F2	C21	1.334724
F3	C21	1.327216
F4	C21	1.339087
F5	C28	1.330866
F6	C28	1.327543
F7	C28	1.325126
O10	C24	1.201943
O11	C29	1.422488
O11	C27	1.305482
N12	C24	1.362402
N12	H32	1.022771
N13	C24	1.402021
N13	C25	1.357213
N13	H35	1.009972
N14	C25	1.329227
N14	C26	1.319731
N15	C25	1.326988
N15	C27	1.320016
N16	C27	1.334040
N16	C26	1.306634
C17	C18	1.401894
C17	C19	1.386703
C18	C21	1.511766
C18	C20	1.388617
C19	C22	1.384854
C19	H30	1.079153
C20	C23	1.386461
C20	H31	1.079626
C22	C23	1.380208
C22	H33	1.081091
C23	H34	1.081426
C26	C28	1.519505
C29	H37	1.089801
C29	H36	1.089800
C29	H38	1.085775

Total SCF energy

	Value	Units
Total Energy	-2072.98721371	Eh
Nuclear Repulsion	3292.26977697	Eh
Electronic Energy	-5365.25699068	Eh
One Electron Energy	-9405.75939456	Eh
Two Electron Energy	4040.50240388	Eh
Potential Energy	-4139.23475874	Eh
Kinetic Energy	2066.24754503	Eh
Virial Ratio	2.00326179
Dispersion correction	-0.019656592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06611	-5.26401	-0.19790
y	-30.16710	27.88144	-2.28566
z	-5.10153	3.23347	-1.86805
μ [Debye]			7.52004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98721371	Eh
Final Single Point Energy	-2073.0068703
Nuclear Repulsion	3292.26977697	Eh
Dispersion correction	-0.019656592	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License