foramsulfuron_CONF159_octanol

Title:	foramsulfuron_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428074
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_CONF159_octanol
S	-0.962866	1.234312	-1.347032
O	-1.502718	1.182541	-2.687594
O	-0.500917	2.495202	-0.799095
O	0.194667	0.867369	1.862925
O	-0.617937	-1.600417	-2.137092
O	-6.408021	-2.282906	1.235903
O	5.770018	-2.885191	-0.261721
O	4.220640	1.418937	0.522340
N	0.365380	0.242863	-1.242594
N	-1.081835	2.694920	2.267119
N	-5.145835	-1.524908	-0.520553
N	1.521872	-1.759068	-1.445455
N	3.641930	-2.318910	-0.858615
N	2.854006	-0.133224	-0.450042
C	-2.143798	0.527915	-0.230266
C	-2.033568	0.765753	1.136911
C	-3.178161	-0.218202	-0.761162
C	-4.137696	-0.777704	0.081738
C	-3.000506	0.207584	1.959489
C	-0.865108	1.471506	1.764672
C	-4.039421	-0.557583	1.455054
C	-2.199292	3.529042	1.878829
C	0.018273	3.392062	2.899453
C	0.351197	-1.066095	-1.643603
C	2.722210	-1.372273	-0.890677
C	-6.166750	-2.204943	0.049631
C	4.808958	-1.982050	-0.329692
C	4.032164	0.192745	0.073554
C	5.077890	-0.711126	0.164831
C	5.514168	-4.199358	-0.748926
C	3.141807	2.350369	0.462365
H	-3.248865	-0.371060	-1.829827
H	-2.949643	0.370227	3.028415
H	-4.762040	-0.969517	2.139852
H	-5.107149	-1.584378	-1.528100
H	-2.601414	4.041514	2.752387
H	-3.002230	2.947047	1.436850
H	-1.888369	4.282528	1.152053
H	0.638923	3.914067	2.165619
H	-0.381607	4.130491	3.592919
H	0.645259	2.704741	3.460816
H	1.488598	-2.721657	-1.754628
H	-6.782360	-2.698371	-0.714236
H	6.033695	-0.447036	0.593264
H	5.291575	-4.198785	-1.816193
H	4.694755	-4.677476	-0.211910
H	6.429413	-4.759442	-0.575386
H	3.527296	3.273274	0.888571
H	2.291289	2.010237	1.052491
H	2.830013	2.541450	-0.565470
H	1.198564	0.586420	-0.745646

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	1.772220
S1	N9	1.660758
S1	O3	1.450336
S1	O2	1.446107
O4	C20	1.223829
O5	C24	1.211715
O6	C26	1.213067
O7	C30	1.424733
O7	C27	1.320576
O8	C31	1.426549
O8	C28	1.319272
N9	C24	1.369080
N9	H51	1.029167
N10	C23	1.447788
N10	C22	1.447494
N10	C20	1.340211
N11	C18	1.391910
N11	C26	1.352710
N11	H35	1.010042
N12	C25	1.377752
N12	C24	1.374756
N12	H42	1.011569
N13	C27	1.324835
N13	C25	1.320240
N14	C28	1.329836
N14	C25	1.321655
C15	C16	1.392081
C15	C17	1.381466
C16	C20	1.502488
C16	C19	1.386779
C17	C18	1.394357
C17	H32	1.081855
C18	C21	1.394313
C19	C21	1.385381
C19	H33	1.082424
C21	H34	1.077412
C22	H38	1.092070
C22	H36	1.089694
C22	H37	1.085713
C23	H39	1.093713
C23	H40	1.089071
C23	H41	1.086577
C26	H43	1.098153
C27	C29	1.390009
C28	C29	1.385228
C29	H44	1.080214
C30	H45	1.090232
C30	H46	1.090147
C30	H47	1.086961
C31	H50	1.090950
C31	H49	1.089642
C31	H48	1.087201

Solvation input


CPCM Dielectric	-0.05259495Eh
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	-1913.37691553	Eh
Nuclear Repulsion	3487.69323376	Eh
Electronic Energy	-5401.07014929	Eh
One Electron Energy	-9558.52299603	Eh
Two Electron Energy	4157.45284675	Eh
Potential Energy	-3819.77142292	Eh
Kinetic Energy	1906.39450740	Eh
Virial Ratio	2.00366262
Dispersion correction	-0.030325320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25903	-3.79986	0.45917
y	8.28939	-7.99393	0.29546
z	12.17299	-11.62881	0.54418
μ [Debye]			1.95944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37691553	Eh
Final Single Point Energy	-1913.40724085
CPCM Dielectric	-0.05259495	Eh
Nuclear Repulsion	3487.69323376	Eh
Dispersion correction	-0.030325320	Eh

Report data

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