tritosulfuron_CONF12_water

Title:	tritosulfuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426938
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_CONF12_water
S	2.492529	0.229460	1.587570
F	2.836273	2.187276	-1.314003
F	2.163261	0.968360	-2.937531
F	1.091102	0.942618	-1.089839
F	-6.021163	0.296518	-0.905333
F	-4.881001	-1.169045	-1.989981
F	-5.673143	-1.646876	-0.047435
O	2.514076	1.670318	1.433956
O	3.028852	-0.360479	2.794921
O	1.150471	-2.421216	1.459270
O	-2.343286	2.743020	0.667135
N	0.878967	-0.166892	1.464241
N	-0.886803	-1.600015	0.951887
N	-2.969979	-1.129888	0.144151
N	-1.563456	0.615609	0.838525
N	-3.703456	1.109260	0.006995
C	3.302563	-0.556146	0.201522
C	3.189718	-0.142347	-1.136894
C	4.136567	-1.611311	0.539876
C	3.935472	-0.813337	-2.094574
C	2.320252	0.993888	-1.613175
C	4.873774	-2.266023	-0.434751
C	4.773948	-1.864702	-1.750653
C	0.442000	-1.450667	1.311954
C	-1.827115	-0.666106	0.638085
C	-3.839787	-0.184813	-0.147280
C	-2.520592	1.462693	0.508960
C	-5.129290	-0.674856	-0.775590
C	-1.083265	3.216195	1.161558
H	4.227082	-1.934119	1.565737
H	3.876476	-0.523571	-3.133096
H	0.214407	0.600488	1.304863
H	5.519392	-3.085807	-0.152919
H	5.343142	-2.363516	-2.522580
H	-1.167181	-2.564413	0.813471
H	-0.275849	2.960725	0.476618
H	-0.872591	2.818016	2.153035
H	-1.181143	4.295787	1.217925

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	1.787305
S1	N12	1.666099
S1	O8	1.449184
S1	O9	1.446847
F2	C21	1.334150
F3	C21	1.333873
F4	C21	1.336906
F5	C28	1.325080
F6	C28	1.334397
F7	C28	1.330717
O10	C24	1.210619
O11	C29	1.433876
O11	C27	1.302188
N12	C24	1.364628
N12	H32	1.027576
N13	C24	1.384800
N13	C25	1.361927
N13	H35	1.013822
N14	C25	1.328609
N14	C26	1.317067
N15	C25	1.323815
N15	C27	1.319952
N16	C27	1.332686
N16	C26	1.310348
C17	C18	1.405461
C17	C19	1.386874
C18	C21	1.507927
C18	C20	1.386913
C19	C22	1.386369
C19	H30	1.079254
C20	C23	1.388053
C20	H31	1.079802
C22	C23	1.379356
C22	H33	1.080878
C23	H34	1.081050
C26	C28	1.515828
C29	H36	1.089187
C29	H37	1.089016
C29	H38	1.085484

Solvation input


CPCM Dielectric	-0.04676823Eh
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	-2073.01115750	Eh
Nuclear Repulsion	3296.27104364	Eh
Electronic Energy	-5369.28220114	Eh
One Electron Energy	-9412.60865176	Eh
Two Electron Energy	4043.32645062	Eh
Potential Energy	-4139.18241722	Eh
Kinetic Energy	2066.17125972	Eh
Virial Ratio	2.00331042
Dispersion correction	-0.021315870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36422	-23.17869	1.18553
y	-1.21130	0.56979	-0.64151
z	9.34889	-10.63598	-1.28709
μ [Debye]			4.73731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.0111575	Eh
Final Single Point Energy	-2073.03247337
CPCM Dielectric	-0.04676823	Eh
Nuclear Repulsion	3296.27104364	Eh
Dispersion correction	-0.021315870	Eh

Report data

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