ethoxisulfuron_CONF1299_water

Title:	ethoxisulfuron_CONF1299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427653
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_CONF1299_water
S	2.299424	1.797270	-0.130552
O	2.821860	0.269554	-0.211425
O	0.777477	-1.385465	0.103720
O	2.687440	2.209677	1.190672
O	2.730703	2.508639	-1.301721
O	-1.211972	0.592634	3.662874
O	-4.768163	-1.175916	1.262097
O	0.206714	1.647943	-2.365461
N	0.663196	1.668423	-0.115204
N	-1.391709	0.973502	-0.928056
N	-1.289004	0.814449	1.388572
N	-3.087751	-0.087490	0.157855
C	2.418178	-0.502146	-1.301401
C	1.347943	-1.382432	-1.111944
C	3.085990	-0.406258	-2.505280
C	0.943946	-2.155653	-2.197111
C	2.679439	-1.191540	-3.573374
C	1.605217	-2.052464	-3.412943
C	-0.162149	-2.407766	0.435094
C	-0.134180	1.443011	-1.224569
C	-1.936599	0.547189	0.267103
C	0.487654	-3.755284	0.656373
C	-1.832900	0.369934	2.518215
C	-3.622618	-0.519006	1.292804
C	-3.031202	-0.321206	2.535545
C	0.057791	1.242489	3.645472
C	-5.390158	-1.434261	0.004761
H	3.925275	0.268504	-2.605035
H	0.113922	-2.842950	-2.110781
H	3.198507	-1.127545	-4.519247
H	1.273427	-2.664332	-4.240841
H	-0.952786	-2.464926	-0.317869
H	-0.622331	-2.068689	1.362414
H	0.227299	1.419623	0.793813
H	-1.963632	0.796764	-1.743907
H	1.242506	-3.701270	1.440641
H	-0.274985	-4.466243	0.974757
H	0.954296	-4.156453	-0.242892
H	-3.473433	-0.686269	3.450569
H	0.364470	1.315400	4.684842
H	0.799405	0.655044	3.102699
H	-0.006619	2.245749	3.224863
H	-6.293977	-1.990598	0.236228
H	-5.658663	-0.512538	-0.509831
H	-4.753950	-2.037745	-0.641704

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	1.641365
S1	O2	1.616600
S1	O4	1.437452
S1	O5	1.436553
O2	C13	1.395180
O3	C19	1.427517
O3	C14	1.342862
O6	C26	1.426504
O6	C23	1.321133
O7	C27	1.426364
O7	C24	1.320889
O8	C20	1.208239
N9	C20	1.384670
N9	H34	1.038374
N10	C21	1.380961
N10	C20	1.374677
N10	H35	1.011902
N11	C23	1.330229
N11	C21	1.322309
N12	C24	1.326800
N12	C21	1.319054
C13	C14	1.398642
C13	C15	1.380033
C14	C16	1.392362
C15	C17	1.386642
C15	H28	1.081505
C16	C18	1.387867
C16	H29	1.081097
C17	C18	1.385959
C17	H30	1.080834
C18	H31	1.081611
C19	C22	1.512287
C19	H32	1.093310
C19	H33	1.089341
C22	H37	1.090160
C22	H36	1.089860
C22	H38	1.089665
C23	C25	1.383439
C24	C25	1.390433
C25	H39	1.079865
C26	H41	1.090727
C26	H42	1.089767
C26	H40	1.086121
C27	H45	1.089436
C27	H44	1.089253
C27	H43	1.086267

Solvation input


CPCM Dielectric	-0.04716812Eh
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	-1726.38770350	Eh
Nuclear Repulsion	2998.59941523	Eh
Electronic Energy	-4724.98711872	Eh
One Electron Energy	-8329.32159262	Eh
Two Electron Energy	3604.33447389	Eh
Potential Energy	-3446.47621028	Eh
Kinetic Energy	1720.08850679	Eh
Virial Ratio	2.00366214
Dispersion correction	-0.028774323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.22384	7.81903	-3.40481
y	-20.91325	17.69482	-3.21843
z	2.44970	-1.66455	0.78515
μ [Debye]			12.07488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3877035	Eh
Final Single Point Energy	-1726.41647782
CPCM Dielectric	-0.04716812	Eh
Nuclear Repulsion	2998.59941523	Eh
Dispersion correction	-0.028774323	Eh

Report data

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