rimsulfuron_CONF13_octanol

Title:	rimsulfuron_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428688
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF13_octanol
S	-3.810870	1.822767	-1.356124
S	-0.383894	1.430606	-0.578494
O	-5.238105	1.978388	-1.085033
O	-3.024126	3.021121	-1.610575
O	-0.736515	1.413993	-1.978706
O	0.196968	2.613143	0.021076
O	-0.648095	-1.440983	-1.007880
O	5.398282	-3.767210	1.050838
O	4.691962	0.810227	1.374714
N	-1.363630	0.449439	1.593517
N	0.705471	0.224128	-0.280137
N	1.413789	-1.984801	-0.254184
N	3.400015	-2.878263	0.400485
N	3.045417	-0.555013	0.578465
C	-3.129872	1.016919	0.100453
C	-3.654700	0.640966	-2.689155
C	-1.785788	0.916581	0.442459
C	-4.051259	0.546502	1.029538
C	-4.284337	-0.695785	-2.359551
C	-3.607027	0.021939	2.228642
C	-2.246088	0.010073	2.477471
C	0.418120	-1.086915	-0.551818
C	2.674999	-1.784669	0.265744
C	4.621190	-2.713028	0.889005
C	4.274906	-0.401192	1.060004
C	5.135373	-1.470279	1.242646
C	4.896499	-5.054508	0.701999
C	3.816559	1.916906	1.171056
H	-2.599716	0.546116	-2.928093
H	-4.153636	1.130650	-3.529470
H	-5.111022	0.593378	0.823038
H	-5.333252	-0.605882	-2.083241
H	-3.748368	-1.212963	-1.564334
H	-4.229622	-1.326374	-3.246283
H	-4.305944	-0.356075	2.960380
H	1.594130	0.439216	0.193494
H	-1.851054	-0.364211	3.412927
H	1.182986	-2.948213	-0.460131
H	6.134750	-1.347686	1.633817
H	4.023227	-5.322412	1.296901
H	5.702854	-5.750620	0.917797
H	4.643020	-5.116665	-0.356322
H	2.914436	1.836265	1.778831
H	3.549707	2.032672	0.119843
H	4.373420	2.794360	1.488562

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	1.798545
S1	C16	1.788299
S1	O3	1.461064
S1	O4	1.455941
S2	C17	1.808832
S2	N11	1.652671
S2	O6	1.447508
S2	O5	1.444026
O7	C22	1.212506
O8	C27	1.424995
O8	C24	1.319607
O9	C28	1.425674
O9	C25	1.319285
N10	C21	1.324065
N10	C17	1.312011
N11	C22	1.369385
N11	H36	1.029711
N12	C23	1.378778
N12	C22	1.373369
N12	H38	1.011853
N13	C24	1.325603
N13	C23	1.318996
N14	C25	1.329355
N14	C23	1.321763
C15	C17	1.390539
C15	C18	1.390484
C16	C19	1.513930
C16	H30	1.093095
C16	H29	1.085854
C18	C20	1.382157
C18	H31	1.080711
C19	H33	1.089544
C19	H34	1.089463
C19	H32	1.088417
C20	C21	1.383550
C20	H35	1.080194
C21	H37	1.082228
C24	C26	1.390637
C25	C26	1.384452
C26	H39	1.080184
C27	H40	1.090085
C27	H42	1.090027
C27	H41	1.086899
C28	H43	1.090743
C28	H44	1.090716
C28	H45	1.086660

Solvation input


CPCM Dielectric	-0.04881333Eh
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	-2140.62577495	Eh
Nuclear Repulsion	3237.20142306	Eh
Electronic Energy	-5377.82719802	Eh
One Electron Energy	-9377.82827435	Eh
Two Electron Energy	4000.00107633	Eh
Potential Energy	-4274.15303847	Eh
Kinetic Energy	2133.52726351	Eh
Virial Ratio	2.00332712
Dispersion correction	-0.026005074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17478	-0.98197	1.19281
y	-14.06994	9.92393	-4.14602
z	0.91716	1.21516	2.13232
μ [Debye]			12.23211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62577495	Eh
Final Single Point Energy	-2140.65178003
CPCM Dielectric	-0.04881333	Eh
Nuclear Repulsion	3237.20142306	Eh
Dispersion correction	-0.026005074	Eh

Report data

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