foramsulfuron_CONF164_octanol

Title:	foramsulfuron_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428069
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF164_octanol
S	-0.959784	1.209690	-1.399017
O	-1.534318	1.144273	-2.724658
O	-0.496386	2.478648	-0.870560
O	0.326024	0.764162	1.717940
O	-0.644056	-1.647307	-2.099022
O	-6.446903	-2.131713	1.324948
O	5.694620	-2.943854	-0.064513
O	4.251283	1.447632	0.351705
N	0.378696	0.229867	-1.327883
N	-0.910994	2.565353	2.309670
N	-5.179610	-1.453563	-0.459944
N	1.495411	-1.803222	-1.402967
N	3.591254	-2.372035	-0.738775
N	2.860648	-0.140017	-0.522545
C	-2.108556	0.504584	-0.247391
C	-1.944756	0.721409	1.118322
C	-3.182586	-0.202990	-0.750830
C	-4.131011	-0.743373	0.117222
C	-2.901760	0.183920	1.965744
C	-0.733549	1.377553	1.717789
C	-3.981102	-0.541939	1.488503
C	-2.053534	3.422539	2.077963
C	0.206445	3.193606	2.981925
C	0.337618	-1.101716	-1.643510
C	2.699084	-1.406658	-0.862121
C	-6.221076	-2.079773	0.134412
C	4.759833	-2.024201	-0.220591
C	4.037766	0.195084	-0.003957
C	5.056913	-0.725418	0.175793
C	5.411005	-4.285009	-0.452479
C	3.194659	2.394941	0.208189
H	-3.294812	-0.339137	-1.818352
H	-2.809770	0.330515	3.034274
H	-4.692741	-0.939666	2.192459
H	-5.162230	-1.523032	-1.467483
H	-2.522757	3.699561	3.022576
H	-2.801960	2.939474	1.457819
H	-1.741764	4.337153	1.569964
H	0.803426	3.796067	2.292268
H	-0.173337	3.850054	3.763466
H	0.851222	2.452521	3.445774
H	1.441285	-2.784178	-1.643856
H	-6.864692	-2.562437	-0.612827
H	6.013171	-0.453377	0.598146
H	5.200297	-4.361720	-1.519310
H	4.573844	-4.700246	0.108826
H	6.309651	-4.852337	-0.224729
H	2.324354	2.109616	0.798280
H	2.909690	2.526526	-0.836395
H	3.590106	3.334854	0.585110
H	1.218803	0.582454	-0.848662

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	C15	1.772877
S1	N9	1.660314
S1	O3	1.450606
S1	O2	1.446269
O4	C20	1.224313
O5	C24	1.211959
O6	C26	1.212877
O7	C30	1.424658
O7	C27	1.320587
O8	C31	1.426340
O8	C28	1.319455
N9	C24	1.369095
N9	H51	1.029442
N10	C23	1.447515
N10	C22	1.447015
N10	C20	1.338910
N11	C18	1.391780
N11	C26	1.352793
N11	H35	1.010081
N12	C25	1.377899
N12	C24	1.374939
N12	H42	1.011549
N13	C27	1.324794
N13	C25	1.320278
N14	C28	1.329223
N14	C25	1.321285
C15	C16	1.392485
C15	C17	1.381178
C16	C20	1.502301
C16	C19	1.386678
C17	C18	1.394646
C17	H32	1.082005
C18	C21	1.394080
C19	C21	1.385500
C19	H33	1.082455
C21	H34	1.077112
C22	H38	1.091688
C22	H36	1.090507
C22	H37	1.085390
C23	H39	1.093148
C23	H40	1.089020
C23	H41	1.086324
C26	H43	1.097986
C27	C29	1.390041
C28	C29	1.385025
C29	H44	1.080193
C30	H45	1.090143
C30	H46	1.090103
C30	H47	1.086874
C31	H49	1.090723
C31	H48	1.089518
C31	H50	1.087145

Solvation input


CPCM Dielectric	-0.05300736Eh
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	-1913.37686534	Eh
Nuclear Repulsion	3494.87767331	Eh
Electronic Energy	-5408.25453865	Eh
One Electron Energy	-9573.01378917	Eh
Two Electron Energy	4164.75925052	Eh
Potential Energy	-3819.77773613	Eh
Kinetic Energy	1906.40087079	Eh
Virial Ratio	2.00365925
Dispersion correction	-0.030398238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68040	-4.20739	0.47301
y	7.87723	-7.62345	0.25378
z	13.23760	-12.42651	0.81109
μ [Debye]			2.47222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37686534	Eh
Final Single Point Energy	-1913.40726358
CPCM Dielectric	-0.05300736	Eh
Nuclear Repulsion	3494.87767331	Eh
Dispersion correction	-0.030398238	Eh

Report data

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