prosulfuron_CONF440_octanol

Title:	prosulfuron_CONF440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427091
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF440_octanol
S	0.612614	-0.346175	1.169569
F	5.796049	-2.670656	1.072965
F	5.142114	-0.655586	0.711061
F	5.700073	-1.916049	-0.940911
O	0.785511	-1.782056	1.192071
O	0.563232	0.376469	2.426386
O	-0.449195	-1.000138	-1.513470
O	-6.833049	1.234642	-1.085693
N	-0.859990	0.027965	0.465408
N	-2.495681	-0.114634	-1.184768
N	-3.348465	0.903160	0.725729
N	-4.668174	0.549011	-1.187374
N	-5.596615	1.562718	0.728211
C	2.639376	-0.235152	-0.784706
C	2.789015	-1.728733	-0.922459
C	1.787257	0.441765	0.095505
C	3.649175	-2.409239	0.146205
C	3.444974	0.562996	-1.599203
C	1.767924	1.834248	0.175221
C	5.063365	-1.910763	0.242471
C	3.424565	1.944268	-1.540033
C	2.588288	2.588149	-0.640387
C	-1.207618	-0.407785	-0.778556
C	-3.530826	0.469402	-0.511168
C	-4.420811	1.440684	1.311173
C	-5.659673	1.102837	-0.518620
C	-4.275735	1.894128	2.718673
C	-7.009327	0.775123	-2.425241
H	1.820656	-2.220996	-0.921572
H	3.218821	-1.929697	-1.904314
H	3.196479	-2.319494	1.133251
H	3.690340	-3.475886	-0.083828
H	4.106372	0.078002	-2.305860
H	1.106609	2.339712	0.866559
H	4.065667	2.517868	-2.196353
H	2.568488	3.667277	-0.575597
H	-1.567808	0.512901	1.034451
H	-2.714001	-0.426433	-2.122822
H	-5.026742	2.638803	2.970399
H	-4.413183	1.041089	3.387479
H	-3.281237	2.295342	2.904097
H	-6.823177	-0.295215	-2.509548
H	-6.362743	1.310705	-3.119917
H	-8.047855	0.979999	-2.669894

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	C16	1.776021
S1	N9	1.674630
S1	O6	1.450601
S1	O5	1.446428
F2	C20	1.343125
F3	C20	1.342106
F4	C20	1.343807
O7	C23	1.210862
O8	C28	1.427102
O8	C26	1.309869
N9	C23	1.363147
N9	H37	1.029553
N10	C23	1.382046
N10	C24	1.366148
N10	H38	1.012338
N11	C25	1.334767
N11	C24	1.323373
N12	C24	1.325576
N12	C26	1.317963
N13	C26	1.330434
N13	C25	1.318049
C14	C15	1.507366
C14	C16	1.399677
C14	C18	1.396221
C15	C17	1.531341
C15	H30	1.090486
C15	H29	1.086298
C16	C19	1.394897
C17	C20	1.502557
C17	H32	1.091946
C17	H31	1.089609
C18	C21	1.382689
C18	H33	1.082604
C19	C22	1.380790
C19	H34	1.082026
C21	C22	1.386833
C21	H35	1.082028
C22	H36	1.081253
C25	C27	1.485838
C27	H40	1.092643
C27	H41	1.088293
C27	H39	1.087161
C28	H43	1.089722
C28	H42	1.089671
C28	H44	1.086448

Solvation input


CPCM Dielectric	-0.03769944Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1853.88770370	Eh
Nuclear Repulsion	2953.05022887	Eh
Electronic Energy	-4806.93793256	Eh
One Electron Energy	-8418.72378022	Eh
Two Electron Energy	3611.78584766	Eh
Potential Energy	-3701.28379195	Eh
Kinetic Energy	1847.39608825	Eh
Virial Ratio	2.00351393
Dispersion correction	-0.023319449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.21771	27.05755	-2.16016
y	11.31817	-9.95794	1.36023
z	-6.44678	4.35214	-2.09464
μ [Debye]			8.39333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8877037	Eh
Final Single Point Energy	-1853.91102314
CPCM Dielectric	-0.03769944	Eh
Nuclear Repulsion	2953.05022887	Eh
Dispersion correction	-0.023319449	Eh

Report data

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