cinosulfuron_CONF422_octanol

Title:	cinosulfuron_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426762
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_CONF422_octanol
S	-2.212821	-1.527573	-0.092337
O	-1.726212	1.035105	1.201931
O	-1.974079	-1.854643	1.299660
O	-2.768053	-2.535882	-0.971355
O	0.455501	2.801743	3.474872
O	-1.354782	-0.506921	-2.750070
O	3.056963	-1.525096	1.619036
O	5.312327	-0.101200	-1.996278
N	-0.708037	-1.076152	-0.650655
N	0.840484	-0.382001	-2.239231
N	3.105262	-0.227897	-2.120553
N	1.887392	-0.953502	-0.244761
N	4.229953	-0.829387	-0.133629
C	-3.191187	-0.072177	-0.237589
C	-2.844770	1.083210	0.478135
C	-4.323289	-0.109864	-1.039166
C	-3.670801	2.198871	0.374182
C	-1.312252	2.183013	1.928363
C	-5.138485	1.004396	-1.131127
C	-4.805330	2.148657	-0.421735
C	-0.012077	1.795412	2.618119
C	-0.480500	-0.657031	-1.928009
C	1.980704	-0.527296	-1.501567
C	1.016205	3.916912	2.820951
C	3.042507	-1.093988	0.383299
C	4.195098	-0.399033	-1.381606
C	1.822250	-1.870526	2.247641
C	6.548562	-0.259554	-1.299488
H	-4.570461	-1.006038	-1.590818
H	-3.443494	3.110816	0.908628
H	0.091618	-1.156700	-0.012012
H	-2.064365	2.461784	2.673470
H	-1.168163	3.026726	1.246198
H	-6.022759	0.977368	-1.752335
H	-5.435382	3.025859	-0.486703
H	-0.188823	0.912718	3.237535
H	0.741483	1.533381	1.861122
H	0.982716	-0.058983	-3.188217
H	1.774224	3.623054	2.085373
H	0.270638	4.536922	2.311902
H	1.499325	4.533658	3.578690
H	1.163052	-1.006679	2.337739
H	2.087200	-2.214985	3.243277
H	1.312904	-2.674219	1.715569
H	7.319802	0.036930	-2.005026
H	6.710687	-1.295634	-1.002011
H	6.597376	0.382076	-0.419613

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	1.759681
S1	N9	1.667296
S1	O3	1.449699
S1	O4	1.448324
O2	C18	1.420126
O2	C15	1.333179
O5	C24	1.409114
O5	C21	1.401912
O6	C22	1.209416
O7	C27	1.427929
O7	C25	1.308858
O8	C28	1.427890
O8	C26	1.309476
N9	C22	1.363477
N9	H31	1.026548
N10	C22	1.384738
N10	C23	1.365782
N10	H38	1.012494
N11	C26	1.327807
N11	C23	1.318110
N12	C23	1.330383
N12	C25	1.322303
N13	C25	1.321838
N13	C26	1.320555
C14	C15	1.402564
C14	C16	1.387660
C15	C17	1.392061
C16	C19	1.383682
C16	H29	1.080991
C17	C20	1.386781
C17	H30	1.081177
C18	C21	1.521990
C18	H32	1.094793
C18	H33	1.094515
C19	C20	1.386926
C19	H34	1.081004
C20	H35	1.081975
C21	H37	1.099799
C21	H36	1.092732
C24	H39	1.096367
C24	H40	1.095177
C24	H41	1.089931
C27	H42	1.090363
C27	H44	1.090163
C27	H43	1.086343
C28	H47	1.090070
C28	H46	1.090064
C28	H45	1.086507

Solvation input


CPCM Dielectric	-0.04783863Eh
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	-1781.75255172	Eh
Nuclear Repulsion	3033.87717936	Eh
Electronic Energy	-4815.62973108	Eh
One Electron Energy	-8473.91463864	Eh
Two Electron Energy	3658.28490755	Eh
Potential Energy	-3557.03949179	Eh
Kinetic Energy	1775.28694007	Eh
Virial Ratio	2.00364201
Dispersion correction	-0.024821982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41522	-5.81053	1.60469
y	17.98453	-15.16790	2.81663
z	14.29142	-13.51181	0.77962
μ [Debye]			8.47462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75255172	Eh
Final Single Point Energy	-1781.7773737
CPCM Dielectric	-0.04783863	Eh
Nuclear Repulsion	3033.87717936	Eh
Dispersion correction	-0.024821982	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License