mesosulfuron_CONF292_octanol

Title:	mesosulfuron_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428886
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_CONF292_octanol
S	-0.441950	1.849148	1.277910
S	5.193685	-0.075854	-0.206154
O	-1.654819	2.599217	1.009278
O	0.329490	2.130328	2.467981
O	-1.856975	2.992698	-2.311111
O	6.634527	-0.279210	-0.280116
O	4.384449	-0.345140	-1.386056
O	-1.970849	0.914502	-1.492237
O	1.113618	-0.639077	1.622715
O	-3.487360	-5.379096	0.085508
O	-5.055930	-1.029136	0.483058
N	4.848447	1.480428	0.256023
N	-0.943757	0.265999	1.303891
N	-0.614626	-2.028578	1.206436
N	-2.048613	-3.702398	0.655509
N	-2.846442	-1.490746	0.839437
C	0.627886	1.981055	-0.132020
C	2.859111	2.251595	-0.980294
C	4.337479	2.401082	-0.749974
C	1.990945	2.066171	0.089967
C	0.091305	2.097778	-1.415259
C	2.332233	2.361921	-2.257227
C	0.963659	2.300237	-2.473314
C	-1.360832	1.927096	-1.718404
C	4.585036	-1.028734	1.154052
C	-0.069071	-0.781976	1.398100
C	-1.899571	-2.411444	0.886035
C	-3.231259	2.945501	-2.704418
C	-3.272402	-4.101736	0.341093
C	-4.071123	-1.906027	0.531473
C	-4.355975	-3.234412	0.262268
C	-2.389353	-6.285578	0.138498
C	-4.777402	0.343031	0.751688
H	4.531284	3.399371	-0.355408
H	4.872700	2.342881	-1.700739
H	2.387576	1.995544	1.093039
H	2.993142	2.501039	-3.103455
H	0.580925	2.389815	-3.481284
H	5.579232	1.872903	0.837948
H	-1.915180	0.053574	1.036293
H	4.804494	-2.076848	0.954271
H	3.512049	-0.886359	1.251071
H	5.088063	-0.721751	2.069043
H	-3.416126	2.138954	-3.411116
H	-3.436677	3.898045	-3.181845
H	-3.883703	2.830013	-1.840596
H	-5.349954	-3.571866	0.007582
H	-2.799124	-7.257023	-0.125662
H	-1.956730	-6.338581	1.137718
H	-1.610523	-6.019195	-0.576229
H	-5.734032	0.854814	0.685774
H	-4.368619	0.487054	1.752409
H	-4.099597	0.764563	0.009644
H	0.054703	-2.785444	1.255839

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	1.774782
S1	N13	1.660977
S1	O3	1.451144
S1	O4	1.445839
S2	C25	1.768783
S2	N12	1.659762
S2	O6	1.457000
S2	O7	1.455866
O5	C28	1.430236
O5	C24	1.316422
O8	C24	1.203586
O9	C26	1.212281
O10	C32	1.424829
O10	C29	1.320295
O11	C33	1.425687
O11	C30	1.319518
N12	C19	1.456270
N12	H39	1.013272
N13	C26	1.368285
N13	H40	1.029755
N14	C27	1.378523
N14	C26	1.374184
N14	H54	1.011577
N15	C29	1.325137
N15	C27	1.319817
N16	C30	1.329340
N16	C27	1.321522
C17	C21	1.395796
C17	C20	1.383638
C18	C19	1.503651
C18	C20	1.390523
C18	C22	1.385760
C19	H35	1.092613
C19	H34	1.090790
C20	H36	1.080952
C21	C24	1.493228
C21	C23	1.386172
C22	C23	1.386901
C22	H37	1.082708
C23	H38	1.081903
C25	H41	1.089320
C25	H43	1.088340
C25	H42	1.086731
C28	H46	1.088673
C28	H44	1.088171
C28	H45	1.085114
C29	C31	1.390178
C30	C31	1.384998
C31	H47	1.080155
C32	H49	1.090143
C32	H50	1.090124
C32	H48	1.086921
C33	H52	1.090545
C33	H53	1.089834
C33	H51	1.086926

Solvation input


CPCM Dielectric	-0.05668423Eh
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	-2407.87325998	Eh
Nuclear Repulsion	4136.29769247	Eh
Electronic Energy	-6544.17095246	Eh
One Electron Energy	-11537.33699113	Eh
Two Electron Energy	4993.16603867	Eh
Potential Energy	-4807.50914412	Eh
Kinetic Energy	2399.63588414	Eh
Virial Ratio	2.00343276
Dispersion correction	-0.033130766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42750	3.28901	-1.13849
y	-4.04097	3.89772	-0.14325
z	-5.68860	4.73709	-0.95151
μ [Debye]			3.78895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87325998	Eh
Final Single Point Energy	-2407.90639075
CPCM Dielectric	-0.05668423	Eh
Nuclear Repulsion	4136.29769247	Eh
Dispersion correction	-0.033130766	Eh

Report data

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