tritosulfuron_CONF23_octanol

Title:	tritosulfuron_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426951
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_CONF23_octanol
S	1.971286	-0.037926	1.616744
F	1.260371	1.316836	-1.045171
F	2.891001	2.640898	-0.552260
F	2.731341	1.801502	-2.515521
F	-3.231346	2.751368	-0.530824
F	-4.307623	2.163656	1.237333
F	-2.158911	2.275272	1.274840
O	1.786951	1.389939	1.756087
O	2.275236	-0.834265	2.785013
O	1.182552	-2.734143	0.694197
O	-5.172033	-1.738674	-1.443533
N	0.535841	-0.575661	0.953449
N	-0.912060	-2.185911	0.078232
N	-2.008118	-0.147563	0.294541
N	-3.045072	-2.009985	-0.690822
N	-4.215776	0.024571	-0.487667
C	3.219668	-0.383579	0.386451
C	3.409798	0.353501	-0.793499
C	4.069066	-1.433481	0.701534
C	4.467416	0.003115	-1.620987
C	2.566540	1.530452	-1.217836
C	5.117781	-1.766600	-0.140645
C	5.317170	-1.045900	-1.300267
C	0.335229	-1.877393	0.598576
C	-2.015859	-1.414829	-0.109121
C	-3.137338	0.494921	0.079409
C	-4.110318	-1.253353	-0.865509
C	-3.203943	1.943491	0.528476
C	-5.163791	-3.099453	-1.884076
H	3.926347	-2.001044	1.608661
H	4.649842	0.549568	-2.534793
H	-0.230215	0.101146	0.859496
H	5.771395	-2.587233	0.120980
H	6.132789	-1.290859	-1.966829
H	-1.002773	-3.150543	-0.220850
H	-5.019374	-3.784511	-1.049422
H	-4.392176	-3.268650	-2.634340
H	-6.141800	-3.266693	-2.325936

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	1.786492
S1	N12	1.670216
S1	O8	1.446442
S1	O9	1.446165
F2	C21	1.334737
F3	C21	1.334675
F4	C21	1.335894
F5	C28	1.332491
F6	C28	1.330060
F7	C28	1.326360
O10	C24	1.208768
O11	C29	1.430338
O11	C27	1.302646
N12	C24	1.364070
N12	H32	1.026517
N13	C24	1.386244
N13	C25	1.359427
N13	H35	1.013999
N14	C25	1.330025
N14	C26	1.316892
N15	C25	1.323581
N15	C27	1.318240
N16	C27	1.336778
N16	C26	1.306075
C17	C18	1.404179
C17	C19	1.386740
C18	C21	1.508761
C18	C20	1.387827
C19	C22	1.385654
C19	H30	1.079526
C20	C23	1.387579
C20	H31	1.080246
C22	C23	1.379814
C22	H33	1.081248
C23	H34	1.081455
C26	C28	1.518042
C29	H37	1.089456
C29	H36	1.089407
C29	H38	1.086145

Solvation input


CPCM Dielectric	-0.04080729Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01640078	Eh
Nuclear Repulsion	3281.59583410	Eh
Electronic Energy	-5354.61223488	Eh
One Electron Energy	-9384.71346794	Eh
Two Electron Energy	4030.10123306	Eh
Potential Energy	-4139.19164690	Eh
Kinetic Energy	2066.17524612	Eh
Virial Ratio	2.00331102
Dispersion correction	-0.019507837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89830	-5.93475	-0.03645
y	-29.61978	26.48647	-3.13330
z	-5.64229	2.93029	-2.71201
μ [Debye]			10.53356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01640078	Eh
Final Single Point Energy	-2073.03590861
CPCM Dielectric	-0.04080729	Eh
Nuclear Repulsion	3281.5958341	Eh
Dispersion correction	-0.019507837	Eh

Report data

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