tritosulfuron_CONF19_water

Title:	tritosulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426931
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_CONF19_water
S	2.510277	0.165162	1.666058
F	2.238995	1.052915	-2.842914
F	0.927214	-0.133317	-1.634212
F	1.758324	1.699927	-0.863764
F	-6.037948	0.488690	-0.874767
F	-5.019743	-1.094968	-1.915820
F	-5.720505	-1.409413	0.094117
O	2.594376	1.608391	1.752505
O	2.871201	-0.625119	2.824558
O	1.203382	-2.387006	1.041316
O	-2.298939	2.823692	0.731040
N	0.925920	-0.147583	1.272391
N	-0.840054	-1.529066	0.629833
N	-2.957541	-1.004001	-0.027062
N	-1.510705	0.691872	0.706471
N	-3.697254	1.235862	0.041394
C	3.456150	-0.449350	0.276609
C	3.213582	-0.162189	-1.077516
C	4.540399	-1.234766	0.639286
C	4.070670	-0.701928	-2.026328
C	2.036112	0.622354	-1.598291
C	5.393854	-1.747946	-0.325294
C	5.155016	-1.485337	-1.658428
C	0.488069	-1.411583	0.992293
C	-1.788717	-0.572968	0.431854
C	-3.844188	-0.044623	-0.192162
C	-2.485488	1.556909	0.494669
C	-5.181138	-0.510973	-0.728928
C	-1.019347	3.264535	1.204087
H	4.732181	-1.462235	1.677317
H	3.902919	-0.519494	-3.077640
H	0.272391	0.641783	1.194428
H	6.233296	-2.357894	-0.022392
H	5.803865	-1.887701	-2.423755
H	-1.123020	-2.476826	0.406719
H	-0.771294	2.803027	2.158862
H	-1.113175	4.338082	1.334231
H	-0.239630	3.054869	0.473997

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	1.789656
S1	N12	1.662218
S1	O8	1.448260
S1	O9	1.448079
F2	C21	1.332528
F3	C21	1.342380
F4	C21	1.333364
F5	C28	1.324658
F6	C28	1.332596
F7	C28	1.332484
O10	C24	1.210589
O11	C29	1.433692
O11	C27	1.302079
N12	C24	1.366698
N12	H32	1.027753
N13	C24	1.381698
N13	C25	1.361352
N13	H35	1.013952
N14	C25	1.327608
N14	C26	1.316741
N15	C25	1.323830
N15	C27	1.320360
N16	C27	1.333006
N16	C26	1.309878
C17	C18	1.405331
C17	C19	1.387086
C18	C21	1.507697
C18	C20	1.387862
C19	C22	1.386418
C19	H30	1.079829
C20	C23	1.387403
C20	H31	1.080129
C22	C23	1.379584
C22	H33	1.080948
C23	H34	1.081031
C26	C28	1.514277
C29	H36	1.089089
C29	H38	1.088554
C29	H37	1.085470

Solvation input


CPCM Dielectric	-0.04690836Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01117188	Eh
Nuclear Repulsion	3318.06522532	Eh
Electronic Energy	-5391.07639721	Eh
One Electron Energy	-9456.27670329	Eh
Two Electron Energy	4065.20030608	Eh
Potential Energy	-4139.18600777	Eh
Kinetic Energy	2066.17483589	Eh
Virial Ratio	2.00330869
Dispersion correction	-0.021848513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.54399	-25.87515	1.66884
y	1.47727	-1.48868	-0.01141
z	9.13604	-10.51632	-1.38028
μ [Debye]			5.50482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01117188	Eh
Final Single Point Energy	-2073.0330204
CPCM Dielectric	-0.04690836	Eh
Nuclear Repulsion	3318.06522532	Eh
Dispersion correction	-0.021848513	Eh

Report data

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