tritosulfuron_CONF5_water

Title:	tritosulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426924
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_CONF5_water
S	2.304499	0.532136	-1.532503
F	2.967673	0.561120	3.001623
F	3.414026	2.017117	1.499883
F	1.568158	0.901833	1.425053
F	-5.764910	-0.641538	1.692273
F	-6.351421	-0.155997	-0.322105
F	-5.576345	-2.110766	0.131635
O	2.587838	0.193850	-2.910641
O	2.361971	1.919751	-1.121710
O	0.975877	-2.101784	-1.829678
O	-2.470261	2.688509	0.348459
N	0.747533	0.059496	-1.172593
N	-1.035316	-1.440106	-1.058089
N	-3.181121	-1.147007	-0.344137
N	-1.689758	0.669198	-0.349522
N	-3.898346	0.982400	0.378116
C	3.362636	-0.463274	-0.496456
C	3.560023	-0.253695	0.878501
C	4.057576	-1.462768	-1.160794
C	4.471756	-1.062824	1.540002
C	2.873545	0.812686	1.694299
C	4.959841	-2.262981	-0.477298
C	5.168801	-2.059170	0.871088
C	0.289299	-1.207101	-1.389148
C	-1.987169	-0.600305	-0.568250
C	-4.064671	-0.295804	0.123453
C	-2.671698	1.422179	0.116520
C	-5.456732	-0.820351	0.408091
C	-1.174651	3.247930	0.096490
H	3.911020	-1.625885	-2.217687
H	4.657313	-0.927132	2.595243
H	0.109003	0.761716	-0.778973
H	5.494571	-3.036804	-1.009583
H	5.874192	-2.670297	1.416496
H	-1.334349	-2.396696	-1.211115
H	-1.263070	4.301908	0.340696
H	-0.894468	3.140434	-0.950437
H	-0.419639	2.790735	0.733943

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	1.784345
S1	N12	1.666453
S1	O9	1.448285
S1	O8	1.447060
F2	C21	1.334632
F3	C21	1.334381
F4	C21	1.335843
F5	C28	1.332693
F6	C28	1.332299
F7	C28	1.325106
O10	C24	1.210749
O11	C29	1.433543
O11	C27	1.303060
N12	C24	1.364237
N12	H32	1.027507
N13	C24	1.385098
N13	C25	1.360600
N13	H35	1.013855
N14	C25	1.332153
N14	C26	1.312954
N15	C27	1.322264
N15	C25	1.322094
N16	C27	1.329099
N16	C26	1.313896
C17	C18	1.404775
C17	C19	1.386822
C18	C21	1.507961
C18	C20	1.386914
C19	C22	1.386214
C19	H30	1.079402
C20	C23	1.387812
C20	H31	1.079989
C22	C23	1.379619
C22	H33	1.080771
C23	H34	1.080982
C26	C28	1.514596
C29	H37	1.089089
C29	H38	1.088768
C29	H36	1.085506

Solvation input


CPCM Dielectric	-0.04723357Eh
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	-2073.01283669	Eh
Nuclear Repulsion	3255.21254930	Eh
Electronic Energy	-5328.22538599	Eh
One Electron Energy	-9330.54722700	Eh
Two Electron Energy	4002.32184101	Eh
Potential Energy	-4139.18389286	Eh
Kinetic Energy	2066.17105617	Eh
Virial Ratio	2.00331133
Dispersion correction	-0.020636547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.13641	-22.54879	1.58762
y	-0.18686	-0.86479	-1.05165
z	-7.86039	9.15105	1.29066
μ [Debye]			5.84740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01283669	Eh
Final Single Point Energy	-2073.03347324
CPCM Dielectric	-0.04723357	Eh
Nuclear Repulsion	3255.2125493	Eh
Dispersion correction	-0.020636547	Eh

Report data

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