prosulfuron_CONF420_octanol

Title:	prosulfuron_CONF420_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427108
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_CONF420_octanol
S	1.154180	1.543116	1.585268
F	0.445448	-2.745801	-2.589148
F	-0.105586	-2.489213	-0.526709
F	1.660012	-3.608994	-1.034951
O	1.166501	0.486455	2.581102
O	0.922359	2.905501	2.014768
O	0.175352	2.788694	-0.928766
O	-3.199787	-1.780438	1.754500
N	-0.056722	1.066018	0.533872
N	-1.685130	1.514630	-1.066315
N	-3.749484	0.593105	-1.360050
N	-2.373907	-0.163300	0.386443
N	-4.515910	-1.081505	0.102860
C	3.119770	0.311369	0.050609
C	2.403943	-1.014657	0.050868
C	2.634337	1.498389	0.609904
C	1.755920	-1.259700	-1.314442
C	4.340525	0.386511	-0.615993
C	3.323779	2.701279	0.496975
C	0.944638	-2.524226	-1.365130
C	5.041703	1.575668	-0.729035
C	4.530728	2.739769	-0.176699
C	-0.472864	1.862821	-0.500940
C	-2.630605	0.611790	-0.659305
C	-4.666985	-0.273488	-0.935489
C	-3.352210	-0.985389	0.726311
C	-5.962087	-0.303779	-1.664408
C	-1.982322	-1.729301	2.500451
H	3.137565	-1.796359	0.255411
H	1.668313	-1.081374	0.847241
H	1.099402	-0.430813	-1.584006
H	2.520218	-1.315735	-2.092057
H	4.752239	-0.515144	-1.053544
H	2.925655	3.606697	0.931666
H	5.989686	1.591842	-1.250320
H	5.066834	3.674673	-0.264926
H	-0.720498	0.355856	0.875254
H	-1.952488	2.079569	-1.863120
H	-6.549092	0.578226	-1.398443
H	-5.803433	-0.269387	-2.741274
H	-6.540251	-1.187377	-1.407062
H	-1.129060	-2.024813	1.891254
H	-2.102980	-2.447483	3.306071
H	-1.814263	-0.740686	2.927524

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	1.773189
S1	N9	1.673123
S1	O5	1.452023
S1	O6	1.447171
F2	C20	1.340338
F3	C20	1.344301
F4	C20	1.340709
O7	C23	1.208495
O8	C28	1.428733
O8	C26	1.308628
N9	C23	1.370732
N9	H37	1.030277
N10	C23	1.382199
N10	C24	1.369197
N10	H38	1.012687
N11	C25	1.331557
N11	C24	1.320334
N12	C24	1.326743
N12	C26	1.322277
N13	C25	1.324343
N13	C26	1.323679
C14	C15	1.506902
C14	C16	1.399097
C14	C18	1.392928
C15	C17	1.531029
C15	H29	1.091374
C15	H30	1.086192
C16	C19	1.391053
C17	C20	1.503254
C17	H32	1.091777
C17	H31	1.091208
C18	C21	1.385108
C18	H33	1.083486
C19	C22	1.382767
C19	H34	1.080389
C21	C22	1.386110
C21	H35	1.081976
C22	H36	1.081314
C25	C27	1.486449
C27	H39	1.092358
C27	H40	1.089034
C27	H41	1.086851
C28	H44	1.089952
C28	H42	1.089268
C28	H43	1.085987

Solvation input


CPCM Dielectric	-0.03854838Eh
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	-1853.88826735	Eh
Nuclear Repulsion	3106.00517844	Eh
Electronic Energy	-4959.89344579	Eh
One Electron Energy	-8723.38281300	Eh
Two Electron Energy	3763.48936721	Eh
Potential Energy	-3701.28299446	Eh
Kinetic Energy	1847.39472711	Eh
Virial Ratio	2.00351497
Dispersion correction	-0.026088290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32536	2.10058	0.77521
y	7.64901	-8.24894	-0.59993
z	1.58826	-3.11513	-1.52687
μ [Debye]			4.61196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88826735	Eh
Final Single Point Energy	-1853.91435564
CPCM Dielectric	-0.03854838	Eh
Nuclear Repulsion	3106.00517844	Eh
Dispersion correction	-0.026088290	Eh

Report data

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