imazosulfuron_CONF184_octanol

Title:	imazosulfuron_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427223
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_CONF184_octanol
Cl	0.667750	1.120792	-2.313349
S	1.453262	1.437408	1.001534
O	2.162384	1.335452	2.257431
O	1.093528	2.734229	0.471194
O	0.890661	-1.373176	1.622753
O	-5.571248	-1.914957	-0.378252
O	-3.721388	2.342331	-0.426970
N	3.417582	-0.277785	-0.017990
N	2.801529	-0.434829	-2.168443
N	-0.002901	0.642667	1.094181
N	-1.303628	-1.278124	1.083890
N	-3.437973	-1.596603	0.366322
N	-2.503365	0.567087	0.333956
C	2.321900	0.545400	-0.199076
C	3.674012	-0.844044	-1.248634
C	1.992266	0.392702	-1.532613
C	4.173344	-0.564816	1.078840
C	4.749836	-1.731455	-1.388948
C	5.216295	-1.425261	0.949598
C	5.514350	-2.017572	-0.295202
C	-0.070679	-0.710513	1.297151
C	-2.462977	-0.732627	0.572975
C	-4.560436	-1.101897	-0.136442
C	-3.634877	1.051218	-0.169083
C	-4.729774	0.246222	-0.432554
C	-5.415283	-3.306653	-0.113405
C	-2.595521	3.177244	-0.168453
H	3.913069	-0.088965	2.008188
H	4.940096	-2.164689	-2.360444
H	-0.852554	1.118050	0.754688
H	5.811760	-1.646704	1.822876
H	6.348706	-2.699796	-0.378284
H	-1.336223	-2.276614	1.244555
H	-5.648835	0.637898	-0.843413
H	-6.356331	-3.766637	-0.403430
H	-5.232857	-3.498833	0.943965
H	-4.607431	-3.741524	-0.702182
H	-1.738160	2.901267	-0.783938
H	-2.315556	3.166018	0.885456
H	-2.907148	4.182769	-0.438245

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	1.701178
S2	C14	1.729646
S2	N10	1.661508
S2	O4	1.446518
S2	O3	1.445865
O5	C21	1.212152
O6	C26	1.425232
O6	C23	1.319576
O7	C27	1.425303
O7	C24	1.319455
N8	C14	1.382369
N8	C15	1.378728
N8	C17	1.362571
N9	C15	1.332191
N9	C16	1.320604
N10	C21	1.369995
N10	H30	1.031094
N11	C22	1.379381
N11	C21	1.373982
N11	H33	1.011859
N12	C23	1.325681
N12	C22	1.319006
N13	C24	1.329568
N13	C22	1.322126
C14	C16	1.382135
C15	C18	1.401636
C17	C19	1.358240
C17	H28	1.076041
C18	C20	1.364780
C18	H29	1.080599
C19	C20	1.410389
C19	H31	1.079921
C20	H32	1.080964
C23	C25	1.390605
C24	C25	1.384281
C25	H34	1.080226
C26	H37	1.090136
C26	H36	1.090066
C26	H35	1.086863
C27	H38	1.090895
C27	H39	1.090519
C27	H40	1.086729

Solvation input


CPCM Dielectric	-0.03429665Eh
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	-2104.52754046	Eh
Nuclear Repulsion	2975.45957544	Eh
Electronic Energy	-5079.98711591	Eh
One Electron Energy	-8805.26112950	Eh
Two Electron Energy	3725.27401359	Eh
Potential Energy	-4202.59799768	Eh
Kinetic Energy	2098.07045722	Eh
Virial Ratio	2.00307763
Dispersion correction	-0.022598526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74404	10.05118	-0.69286
y	-9.17401	7.27106	-1.90295
z	4.85770	-4.83020	0.02750
μ [Debye]			5.14802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52754046	Eh
Final Single Point Energy	-2104.55013899
CPCM Dielectric	-0.03429665	Eh
Nuclear Repulsion	2975.45957544	Eh
Dispersion correction	-0.022598526	Eh

Report data

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