mesosulfuron_CONF280_octanol

Title:	mesosulfuron_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428895
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_CONF280_octanol
S	-0.542009	1.863252	1.309109
S	4.995298	-0.175059	-0.682843
O	-1.748574	2.569567	0.920669
O	0.086604	2.154783	2.577267
O	-1.664210	3.155954	-2.252502
O	6.015430	-1.030008	-0.092201
O	5.150150	0.275724	-2.060447
O	-1.731307	0.995194	-1.673757
O	1.053525	-0.570951	1.839572
O	-3.410909	-5.536222	0.647446
O	-4.978868	-1.195363	0.167688
N	4.838548	1.127222	0.331974
N	-0.976694	0.261784	1.254805
N	-0.612070	-2.025191	1.393759
N	-2.008489	-3.776081	1.022973
N	-2.805806	-1.570437	0.769062
C	0.663096	2.066255	0.022959
C	2.961028	2.382767	-0.597721
C	4.414344	2.409482	-0.214688
C	1.996388	2.144682	0.377438
C	0.252764	2.241047	-1.300265
C	2.559083	2.562505	-1.911444
C	1.215583	2.507230	-2.259318
C	-1.162999	2.054162	-1.739045
C	3.436810	-1.009554	-0.561024
C	-0.100941	-0.755197	1.521188
C	-1.870754	-2.463488	1.044084
C	-3.010509	3.101150	-2.732263
C	-3.207188	-4.232596	0.690777
C	-4.005456	-2.042505	0.442316
C	-4.276199	-3.399380	0.382189
C	-2.333538	-6.412063	0.966180
C	-4.712143	0.204362	0.208824
H	4.571328	3.137891	0.580832
H	5.024503	2.728912	-1.062516
H	2.298531	2.019390	1.408282
H	3.296856	2.748446	-2.681223
H	0.926878	2.648381	-3.292469
H	5.622744	1.183067	0.971750
H	-1.920133	0.013272	0.925240
H	3.509878	-1.922447	-1.151752
H	2.642268	-0.386530	-0.963708
H	3.234798	-1.253378	0.477815
H	-3.227258	4.091185	-3.122286
H	-3.705265	2.873812	-1.923438
H	-3.122567	2.365216	-3.527819
H	-5.249986	-3.782555	0.114190
H	-2.731174	-7.417655	0.856302
H	-1.989828	-6.273060	1.991414
H	-1.491931	-6.283350	0.285373
H	-3.950864	0.486502	-0.517723
H	-5.648835	0.689404	-0.053580
H	-4.414829	0.530642	1.206336
H	0.052724	-2.761367	1.592081

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	1.774167
S1	N13	1.660301
S1	O3	1.451057
S1	O4	1.445119
S2	C25	1.772035
S2	N12	1.658421
S2	O7	1.457730
S2	O6	1.456182
O5	C28	1.430278
O5	C24	1.314837
O8	C24	1.203599
O9	C26	1.211655
O10	C32	1.424576
O10	C29	1.320159
O11	C33	1.425505
O11	C30	1.319318
N12	C19	1.457045
N12	H39	1.013605
N13	C26	1.368267
N13	H40	1.029781
N14	C27	1.377920
N14	C26	1.374909
N14	H54	1.011552
N15	C29	1.325005
N15	C27	1.319969
N16	C30	1.329952
N16	C27	1.321930
C17	C21	1.396369
C17	C20	1.381837
C18	C19	1.503182
C18	C20	1.392175
C18	C22	1.385545
C19	H35	1.092310
C19	H34	1.089989
C20	H36	1.081493
C21	C24	1.493934
C21	C23	1.384795
C22	C23	1.388907
C22	H37	1.082332
C23	H38	1.081977
C25	H41	1.089804
C25	H42	1.087019
C25	H43	1.086023
C28	H45	1.090214
C28	H46	1.089525
C28	H44	1.085941
C29	C31	1.390058
C30	C31	1.384928
C31	H47	1.080235
C32	H49	1.090212
C32	H50	1.090123
C32	H48	1.086924
C33	H53	1.090818
C33	H51	1.089504
C33	H52	1.086974

Solvation input


CPCM Dielectric	-0.05469682Eh
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	-2407.87429308	Eh
Nuclear Repulsion	4145.19544984	Eh
Electronic Energy	-6553.06974292	Eh
One Electron Energy	-11553.55937869	Eh
Two Electron Energy	5000.48963577	Eh
Potential Energy	-4807.50520845	Eh
Kinetic Energy	2399.63091537	Eh
Virial Ratio	2.00343527
Dispersion correction	-0.034415738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37994	4.48866	-1.89128
y	-4.16068	4.01736	-0.14333
z	-7.86903	6.50844	-1.36059
μ [Debye]			5.93318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87429308	Eh
Final Single Point Energy	-2407.90870882
CPCM Dielectric	-0.05469682	Eh
Nuclear Repulsion	4145.19544984	Eh
Dispersion correction	-0.034415738	Eh

Report data

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