tritosulfuron_CONF2_water

Title:	tritosulfuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426930
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_CONF2_water
S	2.376802	0.106270	1.566214
F	1.510352	1.354049	-1.079786
F	3.413236	2.363150	-1.068671
F	2.731298	1.350260	-2.828914
F	-6.073821	0.231390	-1.223871
F	-5.339751	-1.783152	-1.369789
F	-6.099679	-1.050932	0.506071
O	2.431739	1.553635	1.571733
O	2.716808	-0.615899	2.772653
O	1.059194	-2.505188	1.079051
O	-2.479239	2.668702	0.619541
N	0.800276	-0.249530	1.153477
N	-0.955545	-1.658312	0.538526
N	-3.112989	-1.184917	-0.028895
N	-1.654188	0.552058	0.580585
N	-3.881196	1.045572	0.023007
C	3.371065	-0.553419	0.236818
C	3.469654	0.009928	-1.046043
C	4.104470	-1.685143	0.563856
C	4.312030	-0.599407	-1.965336
C	2.775046	1.270934	-1.497013
C	4.943425	-2.273051	-0.369704
C	5.043280	-1.731256	-1.634926
C	0.361556	-1.524839	0.944917
C	-1.928092	-0.723645	0.362325
C	-4.019793	-0.243567	-0.176337
C	-2.655909	1.395636	0.408701
C	-5.401790	-0.715922	-0.582527
C	-1.193788	3.132143	1.053687
H	4.034412	-2.119858	1.549435
H	4.414872	-0.195299	-2.961646
H	0.152008	0.531455	0.998536
H	5.510776	-3.152140	-0.097844
H	5.690749	-2.179744	-2.375505
H	-1.236789	-2.616874	0.365881
H	-1.305414	4.202561	1.195414
H	-0.432957	2.943572	0.297818
H	-0.905633	2.669637	1.996675

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	1.786349
S1	N12	1.668047
S1	O8	1.448418
S1	O9	1.446592
F2	C21	1.334330
F3	C21	1.335552
F4	C21	1.334978
F5	C28	1.326781
F6	C28	1.327633
F7	C28	1.335787
O10	C24	1.210692
O11	C29	1.433752
O11	C27	1.302445
N12	C24	1.364692
N12	H32	1.026740
N13	C24	1.384819
N13	C25	1.360330
N13	H35	1.013778
N14	C25	1.330341
N14	C26	1.315360
N15	C25	1.322906
N15	C27	1.320838
N16	C27	1.331403
N16	C26	1.311803
C17	C18	1.404568
C17	C19	1.387673
C18	C21	1.508639
C18	C20	1.387799
C19	C22	1.386007
C19	H30	1.079468
C20	C23	1.387436
C20	H31	1.080052
C22	C23	1.379964
C22	H33	1.081015
C23	H34	1.081117
C26	C28	1.515924
C29	H38	1.089115
C29	H37	1.088926
C29	H36	1.085514

Solvation input


CPCM Dielectric	-0.04686418Eh
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	-2073.01234922	Eh
Nuclear Repulsion	3259.73642899	Eh
Electronic Energy	-5332.74877821	Eh
One Electron Energy	-9339.57085329	Eh
Two Electron Energy	4006.82207509	Eh
Potential Energy	-4139.17513631	Eh
Kinetic Energy	2066.16278709	Eh
Virial Ratio	2.00331511
Dispersion correction	-0.020712097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01215	-22.55207	1.46008
y	-2.17443	1.60752	-0.56691
z	7.50509	-9.07657	-1.57148
μ [Debye]			5.63956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01234922	Eh
Final Single Point Energy	-2073.03306132
CPCM Dielectric	-0.04686418	Eh
Nuclear Repulsion	3259.73642899	Eh
Dispersion correction	-0.020712097	Eh

Report data

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