mesosulfuron_CONF288_octanol

Title:	mesosulfuron_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428889
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_CONF288_octanol
S	-0.284566	1.542743	1.156230
S	5.706677	0.483108	0.529697
O	-1.461700	2.389513	1.104782
O	0.621479	1.632033	2.278939
O	-1.947537	3.242454	-2.058814
O	6.671863	1.006676	1.483292
O	6.159536	-0.327249	-0.591889
O	-2.156534	1.076375	-1.539406
O	1.117482	-1.057627	1.046676
O	-3.966804	-5.423229	0.016207
O	-5.167514	-0.990710	0.680977
N	4.881030	1.771107	-0.056367
N	-0.892192	0.000165	1.052177
N	-0.745885	-2.298403	0.772261
N	-2.353469	-3.856037	0.398495
N	-2.964760	-1.600552	0.722088
C	0.645728	1.774311	-0.337190
C	2.798287	1.944734	-1.389763
C	4.303909	1.842531	-1.374944
C	2.028521	1.720134	-0.258325
C	-0.003425	2.083576	-1.528943
C	2.155444	2.263072	-2.580475
C	0.775319	2.342874	-2.649348
C	-1.489087	2.067545	-1.683494
C	4.516806	-0.477724	1.427681
C	-0.091131	-1.106203	0.969150
C	-2.086193	-2.583538	0.625997
C	-3.353498	3.352284	-2.299585
C	-3.632808	-4.167953	0.252792
C	-4.245560	-1.929373	0.581767
C	-4.654974	-3.229881	0.337526
C	-2.935602	-6.401099	-0.086298
C	-4.767069	0.352227	0.940900
H	4.729611	2.695749	-1.906754
H	4.601359	0.962093	-1.946817
H	2.507275	1.513451	0.687600
H	2.738126	2.457123	-3.472827
H	0.303675	2.595757	-3.589721
H	5.017022	2.633528	0.453608
H	-1.902276	-0.123229	0.898834
H	3.741561	-0.830100	0.751655
H	4.081864	0.125254	2.221927
H	5.031965	-1.333752	1.863186
H	-3.678486	2.671792	-3.085998
H	-3.520683	4.377431	-2.616725
H	-3.923936	3.160095	-1.390968
H	-5.695671	-3.495044	0.221145
H	-2.370428	-6.491773	0.841499
H	-2.249291	-6.180595	-0.904157
H	-3.442305	-7.341052	-0.289205
H	-4.165848	0.754565	0.125479
H	-5.688887	0.923445	1.015589
H	-4.222425	0.438245	1.881836
H	-0.132720	-3.099680	0.700561

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	1.774648
S1	N13	1.661199
S1	O3	1.450969
S1	O4	1.445464
S2	C25	1.773518
S2	N12	1.638324
S2	O7	1.455924
S2	O6	1.454321
O5	C28	1.430650
O5	C24	1.315847
O8	C24	1.203605
O9	C26	1.212071
O10	C32	1.424821
O10	C29	1.320320
O11	C33	1.425270
O11	C30	1.319443
N12	C19	1.441116
N12	H39	1.011107
N13	C26	1.368445
N13	H40	1.029082
N14	C27	1.378086
N14	C26	1.374339
N14	H54	1.011512
N15	C29	1.324851
N15	C27	1.320018
N16	C30	1.329760
N16	C27	1.321883
C17	C21	1.391876
C17	C20	1.386099
C18	C19	1.509160
C18	C22	1.390101
C18	C20	1.386772
C19	H34	1.091799
C19	H35	1.091186
C20	H36	1.080138
C21	C24	1.493765
C21	C23	1.388879
C22	C23	1.384145
C22	H37	1.083266
C23	H38	1.081989
C25	H43	1.089880
C25	H42	1.087926
C25	H41	1.087283
C28	H46	1.089918
C28	H44	1.089556
C28	H45	1.086027
C29	C31	1.389958
C30	C31	1.385133
C31	H47	1.080234
C32	H49	1.090201
C32	H48	1.090161
C32	H50	1.086936
C33	H53	1.090595
C33	H51	1.090071
C33	H52	1.087022

Solvation input


CPCM Dielectric	-0.05526503Eh
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	-2407.87520917	Eh
Nuclear Repulsion	4083.20544610	Eh
Electronic Energy	-6491.08065527	Eh
One Electron Energy	-11429.72913034	Eh
Two Electron Energy	4938.64847507	Eh
Potential Energy	-4807.48370512	Eh
Kinetic Energy	2399.60849595	Eh
Virial Ratio	2.00344503
Dispersion correction	-0.032634572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44605	5.43572	-3.01033
y	-3.45167	3.29879	-0.15288
z	-7.73636	5.21120	-2.52516
μ [Debye]			9.99475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87520917	Eh
Final Single Point Energy	-2407.90784374
CPCM Dielectric	-0.05526503	Eh
Nuclear Repulsion	4083.2054461	Eh
Dispersion correction	-0.032634572	Eh

Report data

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