mesosulfuron_CONF249_octanol

Title:	mesosulfuron_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428900
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_CONF249_octanol
S	-0.660225	1.515481	-1.749748
S	4.986274	-0.222023	0.330454
O	-0.111010	1.471788	-3.085764
O	-1.838623	2.315677	-1.474131
O	-1.520869	3.674983	1.448475
O	5.505877	0.526537	1.464869
O	5.731095	-1.350639	-0.203744
O	-1.678657	1.442200	1.427946
O	0.911746	-0.987643	-1.729146
O	-3.311903	-5.335007	1.312130
O	-4.983633	-1.089696	0.464277
N	4.827503	0.849236	-0.904993
N	-1.089535	-0.015872	-1.270420
N	-0.688274	-2.241692	-0.752946
N	-1.997854	-3.784651	0.275411
N	-2.845711	-1.623507	-0.142585
C	0.625333	1.997337	-0.626827
C	2.967181	2.356038	-0.229268
C	4.397662	2.220519	-0.681111
C	1.934617	1.946996	-1.067478
C	0.305449	2.482403	0.641791
C	2.654110	2.846970	1.029118
C	1.335287	2.924783	1.456290
C	-1.082982	2.461661	1.195268
C	3.372554	-0.826933	0.765029
C	-0.214699	-1.068521	-1.287967
C	-1.904585	-2.550690	-0.182724
C	-2.829043	3.796147	2.015848
C	-3.154861	-4.116367	0.829745
C	-4.004248	-1.971915	0.409738
C	-4.226179	-3.236263	0.929764
C	-2.227034	-6.254767	1.223998
C	-4.774282	0.214219	-0.072535
H	5.068489	2.691893	0.034925
H	4.543283	2.739362	-1.628626
H	2.159675	1.588547	-2.063049
H	3.443688	3.176023	1.692709
H	1.117362	3.311154	2.443112
H	4.553238	0.428214	-1.784377
H	-2.003644	-0.157018	-0.817761
H	3.505082	-1.597619	1.523941
H	2.894248	-1.257689	-0.111085
H	2.761547	-0.025389	1.171332
H	-2.990627	4.859562	2.164272
H	-2.898391	3.280992	2.972924
H	-3.587464	3.409235	1.335890
H	-5.167093	-3.518418	1.379127
H	-1.352122	-5.901278	1.769772
H	-1.948347	-6.452832	0.188916
H	-2.585106	-7.174168	1.679793
H	-3.984762	0.743698	0.460435
H	-4.546639	0.181617	-1.138625
H	-5.712607	0.744030	0.069855
H	-0.022981	-3.003505	-0.771783

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	1.773639
S1	N13	1.661055
S1	O4	1.450827
S1	O3	1.445159
S2	C25	1.777319
S2	N12	1.642904
S2	O6	1.455069
S2	O7	1.453926
O5	C28	1.431053
O5	C24	1.314538
O8	C24	1.203440
O9	C26	1.212460
O10	C32	1.425015
O10	C29	1.320016
O11	C33	1.425549
O11	C30	1.319272
N12	C19	1.454408
N12	H39	1.012816
N13	C26	1.368837
N13	H40	1.029766
N14	C27	1.378421
N14	C26	1.373627
N14	H54	1.011597
N15	C29	1.325137
N15	C27	1.319563
N16	C30	1.329909
N16	C27	1.321740
C17	C21	1.395352
C17	C20	1.382365
C18	C19	1.506255
C18	C20	1.391438
C18	C22	1.386565
C19	H35	1.090040
C19	H34	1.088536
C20	H36	1.081803
C21	C24	1.494827
C21	C23	1.385523
C22	C23	1.388461
C22	H37	1.082618
C23	H38	1.081939
C25	H41	1.089710
C25	H42	1.087154
C25	H43	1.086685
C28	H46	1.089608
C28	H45	1.089123
C28	H44	1.085813
C29	C31	1.390075
C30	C31	1.385011
C31	H47	1.080212
C32	H48	1.090089
C32	H49	1.090088
C32	H50	1.086859
C33	H52	1.090611
C33	H51	1.089838
C33	H53	1.086935

Solvation input


CPCM Dielectric	-0.05657433Eh
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	-2407.87523377	Eh
Nuclear Repulsion	4153.35012525	Eh
Electronic Energy	-6561.22535902	Eh
One Electron Energy	-11569.03024106	Eh
Two Electron Energy	5007.80488204	Eh
Potential Energy	-4807.50192063	Eh
Kinetic Energy	2399.62668686	Eh
Virial Ratio	2.00343743
Dispersion correction	-0.034670745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64890	4.04470	-2.60420
y	-1.62057	1.92748	0.30691
z	10.08578	-8.38530	1.70048
μ [Debye]			7.94395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87523377	Eh
Final Single Point Energy	-2407.90990451
CPCM Dielectric	-0.05657433	Eh
Nuclear Repulsion	4153.35012525	Eh
Dispersion correction	-0.034670745	Eh

Report data

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