foramsulfuron_CONF160_octanol

Title:	foramsulfuron_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428073
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF160_octanol
S	-0.985315	1.278617	-1.389697
O	-1.565427	1.248922	-2.713989
O	-0.523818	2.533935	-0.828147
O	0.296832	0.814286	1.746780
O	-0.653109	-1.551422	-2.187895
O	-6.317297	-2.348132	1.276573
O	5.628893	-2.931448	-0.044903
O	4.213493	1.464483	0.417486
N	0.358195	0.302385	-1.348236
N	-0.975290	2.603525	2.303008
N	-5.128478	-1.519625	-0.498989
N	1.479874	-1.725833	-1.478695
N	3.552347	-2.325603	-0.770692
N	2.833522	-0.092443	-0.527060
C	-2.122516	0.533040	-0.252915
C	-1.962632	0.728208	1.116357
C	-3.174664	-0.198085	-0.769024
C	-4.101815	-0.787269	0.090048
C	-2.899812	0.143617	1.954981
C	-0.771061	1.411568	1.726074
C	-3.954947	-0.608878	1.464929
C	-2.114194	3.448735	2.015737
C	0.134851	3.265707	2.954714
C	0.323429	-1.018607	-1.707349
C	2.671440	-1.350413	-0.897310
C	-6.122248	-2.227200	0.085449
C	4.707581	-1.999794	-0.209931
C	3.998293	0.221229	0.031722
C	5.003277	-0.712554	0.223369
C	5.345037	-4.261508	-0.469210
C	3.173571	2.427182	0.255923
H	-3.284355	-0.317469	-1.838820
H	-2.810954	0.273431	3.025925
H	-4.651846	-1.043665	2.162219
H	-5.124626	-1.548733	-1.508514
H	-2.535731	3.840277	2.941667
H	-2.897274	2.906876	1.494478
H	-1.817922	4.293736	1.390394
H	0.787718	2.546568	3.441619
H	0.725916	3.852170	2.245957
H	-0.252697	3.942835	3.714618
H	1.427346	-2.699734	-1.747005
H	-6.761014	-2.701889	-0.671183
H	5.948649	-0.458270	0.679983
H	6.227525	-4.843934	-0.217261
H	5.176146	-4.315099	-1.544960
H	4.481398	-4.676682	0.050484
H	3.574552	3.359872	0.644624
H	2.287837	2.151764	0.827858
H	2.911686	2.567126	-0.793612
H	1.195827	0.642282	-0.855313

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	C15	1.772395
S1	N9	1.661255
S1	O3	1.450566
S1	O2	1.446085
O4	C20	1.223752
O5	C24	1.211793
O6	C26	1.213031
O7	C30	1.424665
O7	C27	1.320617
O8	C31	1.426299
O8	C28	1.319396
N9	C24	1.369376
N9	H51	1.029626
N10	C23	1.447625
N10	C22	1.447068
N10	C20	1.339897
N11	C18	1.391886
N11	C26	1.352704
N11	H35	1.009952
N12	C25	1.377962
N12	C24	1.374706
N12	H42	1.011550
N13	C27	1.324828
N13	C25	1.320237
N14	C28	1.329405
N14	C25	1.321304
C15	C16	1.392322
C15	C17	1.381278
C16	C20	1.502856
C16	C19	1.386846
C17	C18	1.394543
C17	H32	1.082011
C18	C21	1.394163
C19	C21	1.385536
C19	H33	1.082436
C21	H34	1.077461
C22	H38	1.092180
C22	H36	1.090112
C22	H37	1.085604
C23	H40	1.093450
C23	H41	1.089105
C23	H39	1.086496
C26	H43	1.098109
C27	C29	1.390026
C28	C29	1.385161
C29	H44	1.080224
C30	H46	1.090245
C30	H47	1.090103
C30	H45	1.086961
C31	H50	1.090730
C31	H49	1.089720
C31	H48	1.087099

Solvation input


CPCM Dielectric	-0.05243557Eh
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	-1913.37656126	Eh
Nuclear Repulsion	3497.62301501	Eh
Electronic Energy	-5410.99957627	Eh
One Electron Energy	-9578.44518042	Eh
Two Electron Energy	4167.44560415	Eh
Potential Energy	-3819.77327641	Eh
Kinetic Energy	1906.39671515	Eh
Virial Ratio	2.00366128
Dispersion correction	-0.030471392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47924	-4.04530	0.43394
y	7.80885	-7.54400	0.26485
z	12.99727	-12.27069	0.72659
μ [Debye]			2.25401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37656126	Eh
Final Single Point Energy	-1913.40703266
CPCM Dielectric	-0.05243557	Eh
Nuclear Repulsion	3497.62301501	Eh
Dispersion correction	-0.030471392	Eh

Report data

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