tritosulfuron_CONF24_octanol

Title:	tritosulfuron_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426950
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_CONF24_octanol
S	2.033138	0.336254	1.463426
F	1.236472	1.072149	-1.395806
F	2.889761	2.453226	-1.258248
F	2.652032	1.212945	-2.987470
F	-3.404011	2.505760	-0.991677
F	-4.343177	2.339814	0.938699
F	-2.203931	2.512361	0.796489
O	1.844987	1.759323	1.283109
O	2.373711	-0.175077	2.772828
O	1.254050	-2.491984	1.163430
O	-5.274071	-2.091111	-0.593404
N	0.581204	-0.335025	0.979629
N	-0.877197	-2.107895	0.550749
N	-2.016130	-0.084646	0.382206
N	-3.071236	-2.143858	-0.033943
N	-4.295000	-0.138725	-0.189683
C	3.250468	-0.278969	0.308153
C	3.395161	0.170774	-1.013875
C	4.124689	-1.222875	0.826472
C	4.429873	-0.352761	-1.775926
C	2.535966	1.230003	-1.657039
C	5.153402	-1.729682	0.048115
C	5.303859	-1.295120	-1.253386
C	0.386839	-1.683808	0.926427
C	-2.016062	-1.412316	0.290584
C	-3.186198	0.469729	0.137037
C	-4.177461	-1.467198	-0.267395
C	-3.277739	1.981872	0.227867
C	-5.260560	-3.518901	-0.682956
H	4.017727	-1.569906	1.843101
H	4.576662	-0.026531	-2.795268
H	-0.195752	0.302838	0.773850
H	5.827940	-2.462785	0.468509
H	6.102699	-1.680019	-1.872620
H	-0.964616	-3.115683	0.482707
H	-4.566314	-3.861300	-1.449834
H	-6.272633	-3.801786	-0.957253
H	-5.002439	-3.972870	0.273311

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	1.787470
S1	N12	1.671163
S1	O8	1.446734
S1	O9	1.446369
F2	C21	1.334858
F3	C21	1.334346
F4	C21	1.335593
F5	C28	1.333301
F6	C28	1.329873
F7	C28	1.325825
O10	C24	1.208873
O11	C29	1.430659
O11	C27	1.303113
N12	C24	1.363754
N12	H32	1.026097
N13	C24	1.385197
N13	C25	1.359606
N13	H35	1.013858
N14	C25	1.330828
N14	C26	1.317763
N15	C25	1.324335
N15	C27	1.317612
N16	C27	1.335925
N16	C26	1.306294
C17	C18	1.403910
C17	C19	1.387038
C18	C21	1.507926
C18	C20	1.387602
C19	C22	1.385981
C19	H30	1.079540
C20	C23	1.387422
C20	H31	1.080292
C22	C23	1.380357
C22	H33	1.081283
C23	H34	1.081547
C26	C28	1.517632
C29	H36	1.089641
C29	H38	1.089569
C29	H37	1.086073

Solvation input


CPCM Dielectric	-0.04083793Eh
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	-2073.01636814	Eh
Nuclear Repulsion	3274.24019540	Eh
Electronic Energy	-5347.25656354	Eh
One Electron Energy	-9370.00701404	Eh
Two Electron Energy	4022.75045050	Eh
Potential Energy	-4139.18414179	Eh
Kinetic Energy	2066.16777366	Eh
Virial Ratio	2.00331464
Dispersion correction	-0.019411691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10868	-6.17998	-0.07130
y	-30.19818	26.52941	-3.66877
z	1.52936	-3.38033	-1.85097
μ [Debye]			10.44646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01636814	Eh
Final Single Point Energy	-2073.03577983
CPCM Dielectric	-0.04083793	Eh
Nuclear Repulsion	3274.2401954	Eh
Dispersion correction	-0.019411691	Eh

Report data

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