prosulfuron_CONF416_octanol

Title:	prosulfuron_CONF416_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427112
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_CONF416_octanol
S	1.212910	1.482996	1.642524
F	-0.169542	-2.418170	-0.615460
F	1.561839	-3.548846	-1.208520
F	0.322107	-2.613306	-2.699931
O	1.258887	0.382573	2.589108
O	1.005273	2.826791	2.138917
O	0.158021	2.830939	-0.783352
O	-3.153816	-1.862193	1.772330
N	-0.040608	1.058570	0.622570
N	-1.681961	1.531030	-0.955993
N	-3.725609	0.579019	-1.284615
N	-2.344509	-0.199078	0.448397
N	-4.466974	-1.151631	0.124587
C	3.106249	0.314492	-0.026297
C	2.384898	-1.008251	-0.059893
C	2.652124	1.475966	0.608571
C	1.690865	-1.193114	-1.412410
C	4.298929	0.414911	-0.738595
C	3.346774	2.678373	0.524864
C	0.856882	-2.441765	-1.483155
C	5.004006	1.603984	-0.824770
C	4.525303	2.742592	-0.195846
C	-0.473303	1.881404	-0.383528
C	-2.610984	0.599979	-0.577458
C	-4.626720	-0.320074	-0.893500
C	-3.310272	-1.046759	0.760525
C	-5.904582	-0.370131	-1.651082
C	-1.946292	-1.808838	2.532782
H	3.123407	-1.799010	0.082523
H	1.678253	-1.110267	0.758902
H	1.042217	-0.344407	-1.636249
H	2.431662	-1.235256	-2.213361
H	4.685370	-0.467386	-1.234777
H	2.976041	3.565042	1.018385
H	5.929143	1.639233	-1.384716
H	5.064097	3.677912	-0.260352
H	-0.684285	0.322973	0.945218
H	-1.959026	2.118236	-1.733113
H	-6.523178	-1.204102	-1.330727
H	-6.460410	0.556897	-1.498251
H	-5.711694	-0.451863	-2.720777
H	-1.083180	-2.090575	1.930282
H	-2.070187	-2.537138	3.329084
H	-1.791192	-0.824018	2.973634

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	1.772130
S1	N9	1.670853
S1	O5	1.452262
S1	O6	1.447517
F2	C20	1.344246
F3	C20	1.340902
F4	C20	1.340132
O7	C23	1.208324
O8	C28	1.428022
O8	C26	1.308878
N9	C23	1.369859
N9	H37	1.029332
N10	C23	1.382509
N10	C24	1.368659
N10	H38	1.012665
N11	C25	1.331668
N11	C24	1.320189
N12	C24	1.327358
N12	C26	1.322379
N13	C25	1.324201
N13	C26	1.324151
C14	C15	1.507025
C14	C16	1.399396
C14	C18	1.392817
C15	C17	1.531391
C15	H29	1.091319
C15	H30	1.086361
C16	C19	1.391161
C17	C20	1.503217
C17	H32	1.091824
C17	H31	1.091399
C18	C21	1.385083
C18	H33	1.083504
C19	C22	1.382924
C19	H34	1.080365
C21	C22	1.386048
C21	H35	1.081971
C22	H36	1.081334
C25	C27	1.486394
C27	H40	1.091642
C27	H41	1.090015
C27	H39	1.086644
C28	H44	1.090081
C28	H42	1.089653
C28	H43	1.086217

Solvation input


CPCM Dielectric	-0.03855418Eh
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	-1853.88815109	Eh
Nuclear Repulsion	3111.33573992	Eh
Electronic Energy	-4965.22389101	Eh
One Electron Energy	-8734.06413175	Eh
Two Electron Energy	3768.84024075	Eh
Potential Energy	-3701.28093736	Eh
Kinetic Energy	1847.39278627	Eh
Virial Ratio	2.00351596
Dispersion correction	-0.026206205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99838	1.74657	0.74819
y	7.25053	-7.81525	-0.56472
z	1.58873	-3.21119	-1.62246
μ [Debye]			4.76279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88815109	Eh
Final Single Point Energy	-1853.91435729
CPCM Dielectric	-0.03855418	Eh
Nuclear Repulsion	3111.33573992	Eh
Dispersion correction	-0.026206205	Eh

Report data

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