imazosulfuron_CONF200_octanol

Title:	imazosulfuron_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427209
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF200_octanol
Cl	3.643657	2.763745	-0.329434
S	1.253281	0.740721	1.320883
O	1.115284	-0.184207	2.432003
O	1.333286	2.160246	1.563799
O	0.515704	1.694019	-1.386145
O	-6.075331	0.093936	-1.539511
O	-3.654802	-1.402200	2.127513
N	2.964433	-1.005890	0.066727
N	4.445369	0.336215	-0.936921
N	-0.064355	0.375625	0.371122
N	-1.600903	0.909452	-1.288787
N	-3.831714	0.492546	-1.422326
N	-2.607009	-0.274199	0.440651
C	2.613190	0.297799	0.364648
C	4.089802	-0.927386	-0.723050
C	3.553488	1.071921	-0.292116
C	2.402110	-2.198003	0.411123
C	4.693272	-2.108196	-1.177683
C	2.976454	-3.345854	-0.032356
C	4.138152	-3.306220	-0.832278
C	-0.321682	1.046921	-0.800221
C	-2.722935	0.344605	-0.722613
C	-4.931449	-0.023407	-0.892123
C	-3.718130	-0.784241	0.963257
C	-4.944790	-0.689712	0.328352
C	-6.094905	0.782387	-2.787035
C	-2.398654	-1.497136	2.793414
H	1.521979	-2.185505	1.032377
H	5.580592	-2.034727	-1.789680
H	-0.867058	-0.088113	0.826185
H	2.528881	-4.288921	0.243719
H	4.586558	-4.229788	-1.170319
H	-1.758693	1.371002	-2.175051
H	-5.848041	-1.103240	0.752726
H	-5.776358	1.819499	-2.681128
H	-7.130055	0.758721	-3.117849
H	-5.469727	0.288517	-3.531117
H	-1.671701	-2.059275	2.205950
H	-2.595352	-2.037381	3.715404
H	-1.997419	-0.514133	3.042640

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.694636
S2	C14	1.720441
S2	N10	1.664784
S2	O3	1.452282
S2	O4	1.442380
O5	C21	1.209652
O6	C26	1.425014
O6	C23	1.319601
O7	C27	1.424902
O7	C24	1.319612
N8	C14	1.382655
N8	C15	1.377086
N8	C17	1.362332
N9	C15	1.329984
N9	C16	1.323816
N10	C21	1.374373
N10	H30	1.032699
N11	C22	1.377883
N11	C21	1.376227
N11	H33	1.011627
N12	C23	1.325421
N12	C22	1.319422
N13	C24	1.329605
N13	C22	1.322702
C14	C16	1.383750
C15	C18	1.401849
C17	C19	1.357979
C17	H28	1.077378
C18	C20	1.364817
C18	H29	1.080405
C19	C20	1.411024
C19	H31	1.079775
C20	H32	1.080887
C23	C25	1.390575
C24	C25	1.384462
C25	H34	1.080260
C26	H37	1.090144
C26	H35	1.090087
C26	H36	1.086984
C27	H38	1.090676
C27	H40	1.090595
C27	H39	1.086564

Solvation input


CPCM Dielectric	-0.04042849Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52678707	Eh
Nuclear Repulsion	2922.48277472	Eh
Electronic Energy	-5027.00956179	Eh
One Electron Energy	-8699.05821750	Eh
Two Electron Energy	3672.04865572	Eh
Potential Energy	-4202.59841437	Eh
Kinetic Energy	2098.07162730	Eh
Virial Ratio	2.00307671
Dispersion correction	-0.021321230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.40346	20.99047	-2.41299
y	-17.65642	13.95004	-3.70638
z	-2.03455	1.15508	-0.87947
μ [Debye]			11.46158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52678707	Eh
Final Single Point Energy	-2104.5481083
CPCM Dielectric	-0.04042849	Eh
Nuclear Repulsion	2922.48277472	Eh
Dispersion correction	-0.021321230	Eh

Report data

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