mesosulfuron_CONF313_octanol

Title:	mesosulfuron_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428877
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF313_octanol
S	0.299603	-0.123184	-1.356649
S	5.580659	2.130421	-1.014854
O	1.394788	-0.835375	-1.978264
O	-0.651641	0.598753	-2.180892
O	-1.541896	3.382633	-0.446267
O	7.024699	2.136866	-1.197948
O	4.873537	3.385532	-0.805514
O	-2.030290	1.368357	0.393903
O	1.045977	-2.051480	0.762859
O	-4.980337	-4.608635	2.550115
O	-4.997346	-1.481810	-0.878442
N	5.203312	1.135081	0.251298
N	-0.635896	-1.188845	-0.496790
N	-1.059359	-2.770043	1.144638
N	-3.014806	-3.690341	1.843420
N	-3.028157	-2.096046	0.105488
C	0.983269	1.003461	-0.167594
C	2.946306	1.798010	0.968355
C	4.391894	1.633102	1.349300
C	2.320072	0.858893	0.157223
C	0.233725	2.080937	0.305914
C	2.211323	2.879465	1.428119
C	0.870487	3.020441	1.103091
C	-1.234829	2.214501	0.076734
C	4.871114	1.315593	-2.420010
C	-0.131512	-2.002477	0.480238
C	-2.429163	-2.846253	1.014550
C	-2.928836	3.663650	-0.655029
C	-4.333074	-3.783533	1.747998
C	-4.350612	-2.202314	0.018008
C	-5.080931	-3.049384	0.834664
C	-4.236450	-5.383525	3.485990
C	-4.259037	-0.610197	-1.731279
H	4.468409	0.878705	2.133782
H	4.774845	2.562527	1.776444
H	2.888713	0.023978	-0.228609
H	2.686423	3.633726	2.042557
H	0.320552	3.872225	1.480313
H	5.967559	0.527315	0.517742
H	-1.659281	-1.145805	-0.604179
H	3.791834	1.244046	-2.303027
H	5.301451	0.321210	-2.520853
H	5.102179	1.906273	-3.305884
H	-3.483019	3.651443	0.283088
H	-3.374373	2.953730	-1.351599
H	-2.967983	4.659855	-1.085444
H	-6.155455	-3.135072	0.764093
H	-3.533968	-6.052292	2.988249
H	-4.971419	-5.974880	4.025892
H	-3.693879	-4.754654	4.192075
H	-3.542742	-1.156640	-2.346036
H	-4.994640	-0.144045	-2.381722
H	-3.746370	0.165800	-1.163131
H	-0.666767	-3.365288	1.862177

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	C17	1.774987
S1	N13	1.658357
S1	O4	1.451012
S1	O3	1.446738
S2	C25	1.772530
S2	N12	1.654156
S2	O7	1.455730
S2	O6	1.455615
O5	C28	1.430439
O5	C24	1.316189
O8	C24	1.203875
O9	C26	1.211923
O10	C32	1.424670
O10	C29	1.320278
O11	C33	1.425532
O11	C30	1.319475
N12	C19	1.453283
N12	H39	1.012149
N13	C26	1.367839
N13	H40	1.029904
N14	C27	1.378076
N14	C26	1.375313
N14	H54	1.011587
N15	C29	1.324998
N15	C27	1.320033
N16	C30	1.329599
N16	C27	1.322119
C17	C21	1.395342
C17	C20	1.383274
C18	C19	1.504007
C18	C20	1.389980
C18	C22	1.386048
C19	H35	1.092215
C19	H34	1.091046
C20	H36	1.081343
C21	C24	1.492318
C21	C23	1.386948
C22	C23	1.386852
C22	H37	1.082665
C23	H38	1.081786
C25	H43	1.089526
C25	H42	1.088190
C25	H41	1.087956
C28	H45	1.089816
C28	H44	1.089647
C28	H46	1.085916
C29	C31	1.390124
C30	C31	1.384854
C31	H47	1.080243
C32	H48	1.090173
C32	H50	1.090146
C32	H49	1.086910
C33	H51	1.090690
C33	H53	1.089858
C33	H52	1.086962

Solvation input


CPCM Dielectric	-0.05694656Eh
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	-2407.87372946	Eh
Nuclear Repulsion	4080.43695812	Eh
Electronic Energy	-6488.31068758	Eh
One Electron Energy	-11425.11998288	Eh
Two Electron Energy	4936.80929530	Eh
Potential Energy	-4807.49661253	Eh
Kinetic Energy	2399.62288307	Eh
Virial Ratio	2.00343839
Dispersion correction	-0.032790627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21723	5.84250	-2.37474
y	1.26767	-1.93390	-0.66623
z	4.34247	-1.98468	2.35778
μ [Debye]			8.67286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87372946	Eh
Final Single Point Energy	-2407.90652009
CPCM Dielectric	-0.05694656	Eh
Nuclear Repulsion	4080.43695812	Eh
Dispersion correction	-0.032790627	Eh

Report data

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