primisulfuron_CONF216_octanol

Title:	primisulfuron_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425646
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF216_octanol
S	-2.457421	-1.674465	0.756634
F	-0.750805	2.215638	1.250902
F	-0.500442	3.817166	-0.177875
F	5.912965	-1.459547	-1.075368
F	7.245022	-0.493834	0.327472
O	-2.816156	-2.272320	2.025210
O	-2.820190	-2.355500	-0.471476
O	-3.599102	-0.171450	-2.691361
O	-1.474605	-0.086356	-1.993438
O	-0.248364	-3.540685	0.714960
O	1.216759	2.591695	0.269599
O	5.273134	0.338038	0.067112
N	-0.812059	-1.349759	0.761893
N	1.402771	-2.021785	0.491694
N	1.265668	0.301373	0.371970
N	3.324725	-0.837961	0.272679
C	-3.072730	-0.017977	0.687926
C	-3.205745	0.630797	-0.540128
C	-3.505531	0.568057	1.866008
C	-3.774157	1.895484	-0.564466
C	-4.057057	1.839517	1.825735
C	-4.189749	2.498553	0.615271
C	-2.656124	0.065708	-1.810884
C	0.080673	-2.377408	0.655766
C	2.005727	-0.797266	0.374438
C	1.915107	1.448682	0.267923
C	3.939293	0.320736	0.174075
C	3.287851	1.543634	0.167338
C	-3.195160	-0.692260	-3.963383
C	-0.149344	2.557121	0.096035
C	5.972245	-0.849477	0.120410
H	-3.422243	0.046331	2.809206
H	-0.478598	-0.390942	0.643657
H	-3.886428	2.420550	-1.503882
H	-4.390073	2.306576	2.742055
H	-4.624144	3.488422	0.581999
H	2.036218	-2.810760	0.462265
H	3.805870	2.487174	0.081794
H	-4.109652	-0.814828	-4.535819
H	-2.705001	-1.659054	-3.852588
H	-2.531232	-0.001768	-4.482337
H	-0.469838	1.891753	-0.706285
H	5.638823	-1.530031	0.902523

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	1.768411
S1	N13	1.677104
S1	O7	1.450401
S1	O6	1.447552
F2	C30	1.346137
F3	C30	1.336417
F4	C31	1.343720
F5	C31	1.337654
O8	C29	1.432638
O8	C23	1.311751
O9	C23	1.205171
O10	C24	1.210365
O11	C30	1.377519
O11	C26	1.339467
O12	C31	1.379054
O12	C27	1.338235
N13	C24	1.365392
N13	H33	1.022011
N14	C24	1.378887
N14	C25	1.369946
N14	H37	1.012227
N15	C25	1.324651
N15	C26	1.322465
N16	C25	1.323543
N16	C27	1.315293
C17	C18	1.395248
C17	C19	1.385146
C18	C23	1.495403
C18	C20	1.386765
C19	C21	1.386511
C19	H32	1.081091
C20	C22	1.388592
C20	H34	1.082036
C21	C22	1.384615
C21	H35	1.081058
C22	H36	1.081502
C26	C28	1.379695
C27	C28	1.385605
C28	H38	1.079782
C29	H40	1.089597
C29	H41	1.089446
C29	H39	1.085818
C30	H42	1.090481
C31	H43	1.089048

Solvation input


CPCM Dielectric	-0.04881991Eh
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	-2122.26298267	Eh
Nuclear Repulsion	3619.09407666	Eh
Electronic Energy	-5741.35705933	Eh
One Electron Energy	-10120.35293623	Eh
Two Electron Energy	4378.99587690	Eh
Potential Energy	-4237.33629489	Eh
Kinetic Energy	2115.07331222	Eh
Virial Ratio	2.00339925
Dispersion correction	-0.026108576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29478	25.45310	0.15832
y	1.42162	2.24293	3.66454
z	-7.04650	6.48190	-0.56460
μ [Debye]			9.43302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26298267	Eh
Final Single Point Energy	-2122.28909125
CPCM Dielectric	-0.04881991	Eh
Nuclear Repulsion	3619.09407666	Eh
Dispersion correction	-0.026108576	Eh

Report data

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