tritosulfuron_CONF15_water

Title:	tritosulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426935
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_CONF15_water
S	2.489095	0.093052	1.622497
F	3.078710	2.394970	-1.020434
F	2.338374	1.409232	-2.768184
F	1.250880	1.252615	-0.938488
F	-5.028049	-1.464608	-1.723887
F	-5.830514	-1.474590	0.274472
F	-6.015766	0.283062	-0.951590
O	2.512741	1.541774	1.633557
O	2.982814	-0.627298	2.776191
O	1.167560	-2.537348	1.224708
O	-2.373779	2.645151	0.839785
N	0.883124	-0.290404	1.396104
N	-0.876411	-1.694660	0.790452
N	-2.994361	-1.194519	0.107948
N	-1.567428	0.519833	0.838331
N	-3.743754	1.043385	0.125400
C	3.335592	-0.535118	0.179254
C	3.277005	0.044273	-1.099768
C	4.115989	-1.659667	0.402787
C	4.015888	-0.539286	-2.118274
C	2.485416	1.279131	-1.448943
C	4.846312	-2.225729	-0.631143
C	4.795449	-1.664726	-1.890439
C	0.453611	-1.562336	1.151469
C	-1.833415	-0.750591	0.576311
C	-3.880499	-0.241239	-0.092366
C	-2.544573	1.375984	0.603270
C	-5.211822	-0.720820	-0.634489
C	-1.113099	3.097048	1.351835
H	4.167578	-2.107663	1.383399
H	3.997508	-0.121258	-3.113799
H	0.217074	0.483837	1.287122
H	5.449321	-3.102136	-0.439930
H	5.358734	-2.094039	-2.707301
H	-1.153661	-2.649148	0.590545
H	-0.881623	2.624490	2.305320
H	-1.225835	4.166958	1.496155
H	-0.312296	2.910493	0.638246

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	1.787206
S1	N12	1.666564
S1	O8	1.448957
S1	O9	1.446953
F2	C21	1.334434
F3	C21	1.333771
F4	C21	1.336169
F5	C28	1.331834
F6	C28	1.333101
F7	C28	1.324635
O10	C24	1.210676
O11	C29	1.433778
O11	C27	1.302265
N12	C24	1.364602
N12	H32	1.027107
N13	C24	1.384486
N13	C25	1.361242
N13	H35	1.013843
N14	C25	1.328244
N14	C26	1.316856
N15	C25	1.324153
N15	C27	1.320250
N16	C27	1.333048
N16	C26	1.310107
C17	C18	1.405355
C17	C19	1.386938
C18	C21	1.507783
C18	C20	1.387027
C19	C22	1.386654
C19	H30	1.079334
C20	C23	1.387890
C20	H31	1.079887
C22	C23	1.379543
C22	H33	1.080866
C23	H34	1.081140
C26	C28	1.515360
C29	H36	1.089048
C29	H38	1.088714
C29	H37	1.085470

Solvation input


CPCM Dielectric	-0.04669925Eh
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	-2073.01171368	Eh
Nuclear Repulsion	3283.92434632	Eh
Electronic Energy	-5356.93606000	Eh
One Electron Energy	-9387.88904748	Eh
Two Electron Energy	4030.95298748	Eh
Potential Energy	-4139.18411803	Eh
Kinetic Energy	2066.17240435	Eh
Virial Ratio	2.00331013
Dispersion correction	-0.021118128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.00684	-22.80556	1.20128
y	-2.07080	1.56972	-0.50108
z	7.86715	-9.37574	-1.50859
μ [Debye]			5.06450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01171368	Eh
Final Single Point Energy	-2073.03283181
CPCM Dielectric	-0.04669925	Eh
Nuclear Repulsion	3283.92434632	Eh
Dispersion correction	-0.021118128	Eh

Report data

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