sulfometuron_CONF191_octanol

Title:	sulfometuron_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426287
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF191_octanol
S	-1.230490	1.563633	-0.754359
O	-0.866744	1.250804	-2.124150
O	-1.556782	2.924133	-0.388266
O	-0.581313	-1.519473	-1.148401
O	-0.864831	1.397431	2.173087
O	-2.058498	-1.886381	-2.786185
N	0.073693	1.050613	0.136216
N	1.220440	0.536505	2.082076
N	2.550251	0.150890	0.206059
N	3.337826	-0.228776	2.400584
C	-2.595980	0.529401	-0.282022
C	-2.756563	-0.747424	-0.823474
C	-3.571608	1.088928	0.529053
C	-3.919271	-1.449746	-0.535664
C	-4.714506	0.363131	0.825685
C	-4.887406	-0.903554	0.293741
C	0.076494	1.030071	1.502627
C	-1.767380	-1.425013	-1.714186
C	2.417350	0.136721	1.522592
C	3.734876	-0.203876	-0.295157
C	4.516976	-0.599541	1.914592
C	4.764587	-0.587832	0.545612
C	3.895761	-0.180557	-1.777581
C	5.567956	-1.021118	2.885091
C	0.462161	-2.133017	-1.907819
H	-3.454503	2.088010	0.922376
H	-4.065492	-2.437207	-0.953008
H	-5.472599	0.798492	1.462082
H	-5.782122	-1.469422	0.514981
H	1.198940	0.513278	3.092984
H	5.729538	-0.874549	0.150359
H	3.054999	0.312662	-2.260962
H	4.811909	0.339322	-2.059074
H	3.972882	-1.195564	-2.171465
H	6.419491	-0.339518	2.847956
H	5.181535	-1.035559	3.901727
H	5.944788	-2.014756	2.639420
H	0.684401	-1.561563	-2.808860
H	0.204531	-3.155709	-2.181694
H	1.332181	-2.149207	-1.258469
H	0.909092	0.700158	-0.356000

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	C11	1.776880
S1	N7	1.660484
S1	O2	1.451379
S1	O3	1.446185
O4	C25	1.428982
O4	C18	1.317494
O5	C17	1.212668
O6	C18	1.202827
N7	C17	1.366568
N7	H41	1.031013
N8	C19	1.380378
N8	C17	1.374038
N8	H30	1.011403
N9	C20	1.334321
N9	C19	1.323300
N10	C21	1.328175
N10	C19	1.323531
C11	C12	1.396152
C11	C13	1.386637
C12	C18	1.493646
C12	C14	1.388517
C13	C15	1.385997
C13	H26	1.080084
C14	C16	1.386912
C14	H27	1.081959
C15	C16	1.384684
C15	H28	1.081316
C16	H29	1.081513
C20	C23	1.491311
C20	C22	1.383698
C21	C24	1.491360
C21	C22	1.391242
C22	H31	1.081463
C23	H34	1.091481
C23	H33	1.090339
C23	H32	1.088027
C24	H35	1.091361
C24	H37	1.090721
C24	H36	1.087694
C25	H38	1.089874
C25	H39	1.089624
C25	H40	1.085750

Solvation input


CPCM Dielectric	-0.04319817Eh
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	-1574.75105353	Eh
Nuclear Repulsion	2504.52853065	Eh
Electronic Energy	-4079.27958417	Eh
One Electron Energy	-7135.19890775	Eh
Two Electron Energy	3055.91932358	Eh
Potential Energy	-3143.83780229	Eh
Kinetic Energy	1569.08674876	Eh
Virial Ratio	2.00360994
Dispersion correction	-0.022769683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.30320	-16.22734	3.07586
y	-11.64732	9.01042	-2.63690
z	1.01423	0.22487	1.23909
μ [Debye]			10.76880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75105353	Eh
Final Single Point Energy	-1574.77382321
CPCM Dielectric	-0.04319817	Eh
Nuclear Repulsion	2504.52853065	Eh
Dispersion correction	-0.022769683	Eh

Report data

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