imazosulfuron_CONF191_octanol

Title:	imazosulfuron_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427216
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_CONF191_octanol
Cl	0.691121	1.091982	-2.406824
S	1.471520	1.524555	0.904323
O	2.213566	1.514797	2.144284
O	1.089150	2.779600	0.296782
O	0.941829	-1.249404	1.702189
O	-3.698768	2.305174	-0.538777
O	-5.515393	-1.957324	-0.251762
N	3.395837	-0.274969	-0.039582
N	2.802205	-0.484850	-2.191383
N	0.021159	0.730336	1.091318
N	-1.261880	-1.199421	1.195228
N	-2.474929	0.588556	0.337064
N	-3.389329	-1.578663	0.484556
C	2.316483	0.559164	-0.257604
C	3.658123	-0.880779	-1.250473
C	1.996838	0.371475	-1.589353
C	4.127843	-0.547644	1.076606
C	4.721690	-1.787843	-1.351152
C	5.157423	-1.428673	0.986081
C	5.464825	-2.056910	-0.238423
C	-0.030144	-0.611263	1.358951
C	-2.423535	-0.695477	0.648216
C	-3.605381	1.032388	-0.203814
C	-4.512137	-1.123360	-0.053188
C	-4.690286	0.203249	-0.430264
C	-2.580454	3.161477	-0.319900
C	-5.351309	-3.328164	0.099854
H	3.859596	-0.044127	1.988710
H	4.918076	-2.250835	-2.307479
H	-0.837116	1.175056	0.730767
H	5.735790	-1.638698	1.873488
H	6.290290	-2.752880	-0.290467
H	-1.285895	-2.188628	1.406422
H	-5.608888	0.560766	-0.872072
H	-1.708945	2.843822	-0.893711
H	-2.323833	3.229470	0.737904
H	-2.888104	4.142988	-0.670162
H	-4.533969	-3.792119	-0.452570
H	-6.285540	-3.813590	-0.170236
H	-5.178491	-3.452947	1.168921

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	1.700672
S2	C14	1.730901
S2	N10	1.664121
S2	O4	1.445839
S2	O3	1.445071
O5	C21	1.212340
O6	C26	1.425408
O6	C23	1.319434
O7	C27	1.424696
O7	C24	1.319640
N8	C14	1.381418
N8	C15	1.379151
N8	C17	1.362373
N9	C15	1.332166
N9	C16	1.320738
N10	C21	1.368995
N10	H30	1.031702
N11	C22	1.379356
N11	C21	1.374739
N11	H33	1.011786
N12	C23	1.329458
N12	C22	1.322194
N13	C24	1.325582
N13	C22	1.318924
C14	C16	1.382373
C15	C18	1.401455
C17	C19	1.358102
C17	H28	1.075834
C18	C20	1.364849
C18	H29	1.080505
C19	C20	1.410173
C19	H31	1.079866
C20	H32	1.080960
C23	C25	1.384113
C24	C25	1.390617
C25	H34	1.080205
C26	H35	1.090730
C26	H36	1.090608
C26	H37	1.086598
C27	H38	1.090170
C27	H40	1.090111
C27	H39	1.086911

Solvation input


CPCM Dielectric	-0.03393869Eh
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	-2104.52744453	Eh
Nuclear Repulsion	2977.18739773	Eh
Electronic Energy	-5081.71484226	Eh
One Electron Energy	-8808.67908996	Eh
Two Electron Energy	3726.96424770	Eh
Potential Energy	-4202.60524632	Eh
Kinetic Energy	2098.07780179	Eh
Virial Ratio	2.00307407
Dispersion correction	-0.022638447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83218	10.07821	-0.75397
y	-9.41241	7.41636	-1.99604
z	5.54001	-5.36480	0.17521
μ [Debye]			5.44168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52744453	Eh
Final Single Point Energy	-2104.55008298
CPCM Dielectric	-0.03393869	Eh
Nuclear Repulsion	2977.18739773	Eh
Dispersion correction	-0.022638447	Eh

Report data

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