tritosulfuron_CONF7_water

Title:	tritosulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426922
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_CONF7_water
S	2.294000	0.778930	-1.456757
F	3.015965	0.123939	3.029159
F	3.478057	1.764342	1.734559
F	1.599774	0.721245	1.545584
F	-5.650489	-1.998744	-0.314576
F	-5.523784	-1.251985	1.701142
F	-6.385851	-0.033279	0.152991
O	2.563936	0.649832	-2.872879
O	2.348334	2.091145	-0.844923
O	0.968423	-1.798234	-2.112931
O	-2.450814	2.591149	0.820466
N	0.740856	0.249478	-1.156043
N	-1.027349	-1.273145	-1.207927
N	-3.169801	-1.094579	-0.440743
N	-1.677686	0.703154	-0.184901
N	-3.885982	0.906422	0.585422
C	3.359076	-0.366592	-0.593746
C	3.547637	-0.396954	0.798516
C	4.043574	-1.253482	-1.411318
C	4.418873	-1.341248	1.321203
C	2.905970	0.558403	1.772560
C	4.914954	-2.184707	-0.866829
C	5.096572	-2.231672	0.499905
C	0.287136	-0.980566	-1.535001
C	-1.977356	-0.519663	-0.590080
C	-4.053189	-0.321470	0.150496
C	-2.656931	1.377458	0.393106
C	-5.424585	-0.913646	0.413014
C	-1.147286	3.170364	0.675581
H	3.910565	-1.230489	-2.481975
H	4.589137	-1.396171	2.386142
H	0.108111	0.877303	-0.644996
H	5.440367	-2.867832	-1.519421
H	5.767380	-2.955586	0.941336
H	-1.324550	-2.198314	-1.498124
H	-1.228458	4.170627	1.089373
H	-0.856659	3.232571	-0.372189
H	-0.403959	2.605960	1.236090

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	1.786448
S1	N12	1.668234
S1	O9	1.448862
S1	O8	1.447388
F2	C21	1.334129
F3	C21	1.335296
F4	C21	1.335733
F5	C28	1.325842
F6	C28	1.335510
F7	C28	1.329169
O10	C24	1.211089
O11	C29	1.433760
O11	C27	1.303137
N12	C24	1.364727
N12	H32	1.027472
N13	C24	1.385803
N13	C25	1.360876
N13	H35	1.014140
N14	C25	1.332199
N14	C26	1.314395
N15	C25	1.322593
N15	C27	1.322006
N16	C27	1.330198
N16	C26	1.313331
C17	C18	1.405301
C17	C19	1.386916
C18	C21	1.507715
C18	C20	1.387063
C19	C22	1.386705
C19	H30	1.079132
C20	C23	1.388042
C20	H31	1.079862
C22	C23	1.379548
C22	H33	1.081016
C23	H34	1.081155
C26	C28	1.516679
C29	H37	1.089108
C29	H38	1.088695
C29	H36	1.085513

Solvation input


CPCM Dielectric	-0.04705388Eh
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	-2073.01256439	Eh
Nuclear Repulsion	3256.51256774	Eh
Electronic Energy	-5329.52513212	Eh
One Electron Energy	-9333.13584437	Eh
Two Electron Energy	4003.61071225	Eh
Potential Energy	-4139.15083553	Eh
Kinetic Energy	2066.13827114	Eh
Virial Ratio	2.00332712
Dispersion correction	-0.020712831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.72948	-22.17001	1.55947
y	0.89562	-2.15236	-1.25674
z	-8.12805	9.22844	1.10039
μ [Debye]			5.80855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01256439	Eh
Final Single Point Energy	-2073.03327722
CPCM Dielectric	-0.04705388	Eh
Nuclear Repulsion	3256.51256774	Eh
Dispersion correction	-0.020712831	Eh

Report data

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