mesosulfuron_CONF306_octanol

Title:	mesosulfuron_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428883
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_CONF306_octanol
S	-0.533722	1.885406	1.258453
S	5.178379	-0.156316	-0.489207
O	-1.716872	2.629440	0.867541
O	0.091271	2.141403	2.537354
O	-1.616381	1.072131	-1.643443
O	5.952949	-1.098982	0.301684
O	5.692997	0.328778	-1.761093
O	-1.526212	3.119328	-2.537016
O	1.024590	-0.621640	1.556530
O	-3.656599	-5.314921	0.086166
O	-5.186983	-0.975566	0.689457
N	4.955116	1.164276	0.460718
N	-1.016348	0.299005	1.186691
N	-0.710761	-1.996016	1.107539
N	-2.180025	-3.653342	0.599713
N	-2.957395	-1.443162	0.868952
C	0.701805	2.077527	-0.003297
C	3.028953	2.404162	-0.519342
C	4.469284	2.423734	-0.076645
C	2.021816	2.144548	0.404380
C	0.346630	2.294178	-1.336765
C	2.681011	2.627477	-1.842485
C	1.353422	2.589215	-2.243569
C	-1.041716	2.233351	-1.883997
C	3.596924	-0.908017	-0.795401
C	-0.154999	-0.754943	1.311963
C	-2.011657	-2.368054	0.845335
C	-2.929063	0.873615	-2.173334
C	-3.421913	-4.044621	0.352831
C	-4.202390	-1.854040	0.643246
C	-4.507231	-3.174829	0.364898
C	-2.562007	-6.227309	0.058058
C	-4.918551	0.347885	1.142766
H	4.605692	3.161896	0.713882
H	5.112705	2.731807	-0.899105
H	2.276183	2.002941	1.446057
H	3.448469	2.840287	-2.575895
H	1.105264	2.771597	-3.280650
H	4.706649	0.951503	1.419218
H	-2.003925	0.092236	0.985899
H	3.117426	-1.157931	0.147991
H	3.773901	-1.818590	-1.367642
H	2.963952	-0.239626	-1.373985
H	-2.924770	0.926668	-3.261992
H	-3.635378	1.605822	-1.782910
H	-3.226457	-0.126539	-1.871600
H	-5.518004	-3.507818	0.179639
H	-2.065572	-6.292679	1.026269
H	-1.830686	-5.956206	-0.703529
H	-2.993355	-7.193850	-0.188869
H	-4.268847	0.895417	0.458725
H	-5.882249	0.848999	1.175776
H	-4.480851	0.352214	2.141503
H	-0.049056	-2.760296	1.144095

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	1.776359
S1	N13	1.659743
S1	O3	1.451290
S1	O4	1.446284
S2	C25	1.777585
S2	N12	1.642001
S2	O7	1.455281
S2	O6	1.453990
O5	C28	1.429450
O5	C24	1.317778
O8	C24	1.202550
O9	C26	1.212028
O10	C32	1.425263
O10	C29	1.319034
O11	C33	1.424453
O11	C30	1.320332
N12	C19	1.452937
N12	H39	1.012784
N13	C26	1.366902
N13	H40	1.028776
N14	C27	1.378221
N14	C26	1.375108
N14	H54	1.011590
N15	C29	1.325268
N15	C27	1.319334
N16	C30	1.330329
N16	C27	1.323028
C17	C21	1.396862
C17	C20	1.383156
C18	C19	1.506956
C18	C20	1.391038
C18	C22	1.386233
C19	H34	1.090148
C19	H35	1.088733
C20	H36	1.081594
C21	C24	1.493542
C21	C23	1.386712
C22	C23	1.387381
C22	H37	1.082668
C23	H38	1.081842
C25	H42	1.089919
C25	H41	1.087366
C25	H43	1.087272
C28	H44	1.089958
C28	H45	1.089697
C28	H46	1.086184
C29	C31	1.390899
C30	C31	1.383795
C31	H47	1.080215
C32	H49	1.090111
C32	H48	1.090025
C32	H50	1.086847
C33	H51	1.090788
C33	H53	1.090447
C33	H52	1.086701

Solvation input


CPCM Dielectric	-0.05995846Eh
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	-2407.87401072	Eh
Nuclear Repulsion	4156.08018432	Eh
Electronic Energy	-6563.95419504	Eh
One Electron Energy	-11573.13984656	Eh
Two Electron Energy	5009.18565152	Eh
Potential Energy	-4807.49420161	Eh
Kinetic Energy	2399.62019090	Eh
Virial Ratio	2.00343964
Dispersion correction	-0.035433525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.78551	4.87081	-2.91470
y	-9.14014	6.99040	-2.14974
z	-6.44950	5.74714	-0.70236
μ [Debye]			9.37719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87401072	Eh
Final Single Point Energy	-2407.90944424
CPCM Dielectric	-0.05995846	Eh
Nuclear Repulsion	4156.08018432	Eh
Dispersion correction	-0.035433525	Eh

Report data

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