cinosulfuron_CONF89_octanol

Title:	cinosulfuron_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426743
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF89_octanol
S	-2.200645	-1.477857	-0.214330
O	-1.747646	0.980358	1.292958
O	-1.949106	-1.932987	1.139066
O	-2.737275	-2.406788	-1.187747
O	0.947772	1.867820	1.624151
O	-1.353089	-0.223091	-2.784162
O	3.015229	-1.554294	1.523087
O	5.291348	0.334703	-1.859751
N	-0.710339	-0.949300	-0.731547
N	0.836298	-0.101490	-2.245085
N	3.095874	0.117784	-2.064919
N	1.870653	-0.847350	-0.306665
N	4.199442	-0.628941	-0.114711
C	-3.222581	-0.046890	-0.199332
C	-2.899072	1.042329	0.624171
C	-4.381304	-0.054327	-0.962403
C	-3.786619	2.115205	0.674649
C	-1.371202	2.078941	2.115360
C	-5.251266	1.020312	-0.906012
C	-4.947901	2.093576	-0.082520
C	0.006817	1.836024	2.663801
C	-0.482706	-0.422420	-1.968279
C	1.970972	-0.286773	-1.508026
C	2.268458	1.924835	2.096408
C	3.013549	-1.000279	0.336881
C	4.174306	-0.077443	-1.314781
C	1.775157	-1.994461	2.079119
C	6.510046	0.184724	-1.131405
H	-4.609260	-0.898321	-1.597873
H	-3.588353	2.973086	1.301135
H	0.080678	-1.027139	-0.082468
H	-2.069455	2.183118	2.951325
H	-1.380979	3.010364	1.540550
H	-6.155962	1.015224	-1.497339
H	-5.622926	2.937268	-0.024215
H	0.197326	2.630906	3.398911
H	0.041095	0.884932	3.214106
H	0.974908	0.319489	-3.155338
H	2.443238	2.809635	2.722008
H	2.547132	1.044908	2.688789
H	2.935564	1.991264	1.236942
H	1.075044	-1.168149	2.206123
H	2.020665	-2.403247	3.055041
H	1.319737	-2.774551	1.469030
H	6.484634	0.735642	-0.191532
H	7.284204	0.599768	-1.770731
H	6.729934	-0.863331	-0.930348

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	C14	1.758478
S1	N9	1.663700
S1	O3	1.449861
S1	O4	1.448594
O2	C18	1.423004
O2	C15	1.333003
O5	C24	1.403741
O5	C21	1.402597
O6	C22	1.209530
O7	C27	1.428530
O7	C25	1.309206
O8	C28	1.427658
O8	C26	1.309442
N9	C22	1.363424
N9	H31	1.026192
N10	C22	1.385420
N10	C23	1.365676
N10	H38	1.012421
N11	C26	1.328095
N11	C23	1.318788
N12	C23	1.329503
N12	C25	1.320511
N13	C25	1.322184
N13	C26	1.320966
C14	C15	1.403287
C14	C16	1.387433
C15	C17	1.393324
C16	C19	1.383786
C16	H29	1.080792
C17	C20	1.386488
C17	H30	1.080627
C18	C21	1.502908
C18	H33	1.094555
C18	H32	1.094188
C19	C20	1.386386
C19	H34	1.080818
C20	H35	1.082070
C21	H37	1.099357
C21	H36	1.099326
C24	H39	1.097631
C24	H40	1.096743
C24	H41	1.090011
C27	H42	1.090449
C27	H44	1.090026
C27	H43	1.086188
C28	H45	1.089733
C28	H47	1.089584
C28	H46	1.086425

Solvation input


CPCM Dielectric	-0.04720247Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75554709	Eh
Nuclear Repulsion	3103.19297871	Eh
Electronic Energy	-4884.94852579	Eh
One Electron Energy	-8613.73527956	Eh
Two Electron Energy	3728.78675377	Eh
Potential Energy	-3557.06147189	Eh
Kinetic Energy	1775.30592480	Eh
Virial Ratio	2.00363296
Dispersion correction	-0.027235896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.56113	-7.94337	1.61776
y	13.68112	-10.95542	2.72570
z	17.24161	-14.77034	2.47126
μ [Debye]			10.21592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75554709	Eh
Final Single Point Energy	-1781.78278298
CPCM Dielectric	-0.04720247	Eh
Nuclear Repulsion	3103.19297871	Eh
Dispersion correction	-0.027235896	Eh

Report data

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