ethoxisulfuron_CONF1283_water

Title:	ethoxisulfuron_CONF1283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1283_water
S	1.080320	1.009203	-2.033454
O	1.657888	-0.434247	-2.445975
O	1.240300	-2.194483	-0.522546
O	2.177619	1.898921	-1.767391
O	0.109283	1.281491	-3.058836
O	-4.099369	1.214802	3.911657
O	-4.161724	1.010013	-0.722464
O	1.913646	0.605286	0.833123
N	0.200262	0.764064	-0.666388
N	-0.200449	0.654669	1.613112
N	-2.142604	0.916189	2.766079
N	-2.181747	0.820358	0.408055
C	2.764033	-0.970436	-1.785586
C	2.524024	-1.923622	-0.792838
C	4.038573	-0.605832	-2.160243
C	3.621590	-2.510270	-0.171875
C	5.127100	-1.195585	-1.529692
C	4.909593	-2.141614	-0.541828
C	0.937220	-3.075485	0.555543
C	0.728530	0.668205	0.600737
C	-1.572708	0.802457	1.581715
C	-0.562283	-3.196526	0.648440
C	-3.459035	1.078819	2.763660
C	-3.502742	0.980569	0.422170
C	-4.216254	1.120678	1.599043
C	-3.357842	1.195263	5.129699
C	-3.438235	0.874885	-1.943811
H	4.184637	0.123560	-2.945694
H	3.488493	-3.252222	0.603142
H	6.131615	-0.916682	-1.814876
H	5.749746	-2.608601	-0.045561
H	1.353759	-2.680099	1.487102
H	1.385285	-4.057710	0.377674
H	-0.830755	0.760484	-0.745045
H	0.203832	0.613657	2.539513
H	-0.817407	-3.857778	1.475621
H	-1.036061	-2.232702	0.835802
H	-0.987249	-3.619779	-0.261514
H	-5.287789	1.254871	1.611186
H	-2.869014	0.234661	5.287771
H	-2.613303	1.989573	5.161842
H	-4.087455	1.358348	5.917805
H	-4.185052	0.907307	-2.731949
H	-2.739240	1.698741	-2.089485
H	-2.911040	-0.077698	-1.997118

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	N9	1.644222
S1	O2	1.608511
S1	O5	1.438215
S1	O4	1.437516
O2	C13	1.395410
O3	C19	1.424885
O3	C14	1.339541
O6	C26	1.426138
O6	C23	1.321520
O7	C27	1.425968
O7	C24	1.321102
O8	C20	1.209323
N9	C20	1.376177
N9	H34	1.034019
N10	C21	1.380551
N10	C20	1.374077
N10	H35	1.011605
N11	C23	1.326441
N11	C21	1.319255
N12	C24	1.330750
N12	C21	1.322394
C13	C14	1.397038
C13	C15	1.377591
C14	C16	1.390828
C15	C17	1.389350
C15	H28	1.081795
C16	C18	1.389865
C16	H29	1.081138
C17	C18	1.384975
C17	H30	1.080818
C18	H31	1.081765
C19	C22	1.507246
C19	H32	1.094366
C19	H33	1.094151
C22	H37	1.090196
C22	H38	1.089842
C22	H36	1.089298
C23	C25	1.389772
C24	C25	1.383387
C25	H39	1.079973
C26	H40	1.089356
C26	H41	1.089174
C26	H42	1.086298
C27	H44	1.090208
C27	H45	1.090042
C27	H43	1.086254

Solvation input


CPCM Dielectric	-0.04505441Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1726.39051474	Eh
Nuclear Repulsion	2899.18748994	Eh
Electronic Energy	-4625.57800468	Eh
One Electron Energy	-8131.29637453	Eh
Two Electron Energy	3505.71836985	Eh
Potential Energy	-3446.47724982	Eh
Kinetic Energy	1720.08673508	Eh
Virial Ratio	2.00366480
Dispersion correction	-0.025267043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75132	3.86314	-1.88819
y	-13.83243	11.99373	-1.83870
z	12.01590	-9.30128	2.71462
μ [Debye]			9.61700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39051474	Eh
Final Single Point Energy	-1726.41578178
CPCM Dielectric	-0.04505441	Eh
Nuclear Repulsion	2899.18748994	Eh
Dispersion correction	-0.025267043	Eh

Report data

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