ethoxisulfuron_CONF1286_water

Title:	ethoxisulfuron_CONF1286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427658
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_CONF1286_water
S	2.717259	1.223806	0.552571
O	2.801253	0.168833	-0.671447
O	0.734442	-1.527780	-0.617258
O	3.853875	0.900542	1.362735
O	2.516065	2.547678	0.024995
O	-2.291738	2.051319	-0.866882
O	-4.492447	-1.570645	1.023180
O	2.002500	-0.959789	2.524053
N	1.304639	0.850907	1.307843
N	-0.213050	-0.606023	2.275865
N	-1.254378	0.781887	0.729450
N	-2.362580	-1.069443	1.684103
C	1.820297	0.264071	-1.659472
C	0.745279	-0.629653	-1.614187
C	1.950683	1.195406	-2.671751
C	-0.229764	-0.529574	-2.604015
C	0.979635	1.274191	-3.658977
C	-0.110677	0.420037	-3.609387
C	-0.145753	-2.647700	-0.731035
C	1.108844	-0.299756	2.050322
C	-1.322787	-0.274817	1.520686
C	0.191640	-3.638209	0.353084
C	-2.317614	1.028734	-0.031915
C	-3.421259	-0.802813	0.930065
C	-3.459212	0.248193	0.021566
C	-1.110821	2.844529	-0.955672
C	-4.457650	-2.707355	1.883745
H	2.813399	1.847146	-2.695163
H	-1.087189	-1.188042	-2.604410
H	1.075899	2.000892	-4.453043
H	-0.881885	0.479736	-4.365248
H	-0.024862	-3.109811	-1.715172
H	-1.187421	-2.323301	-0.646058
H	0.445181	1.274256	0.913170
H	-0.340710	-1.416730	2.867767
H	1.225498	-3.973747	0.279980
H	0.026953	-3.234881	1.350925
H	-0.452298	-4.510063	0.242601
H	-4.320704	0.443321	-0.599750
H	-0.879326	3.329881	-0.007601
H	-0.256780	2.257506	-1.292041
H	-1.322892	3.606753	-1.699754
H	-4.337184	-2.420547	2.927592
H	-5.417576	-3.199384	1.756410
H	-3.662321	-3.398022	1.604986

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	1.644684
S1	O2	1.618099
S1	O5	1.439254
S1	O4	1.432746
O2	C13	1.395542
O3	C19	1.428954
O3	C14	1.341871
O6	C26	1.425353
O6	C23	1.320424
O7	C27	1.426146
O7	C24	1.321242
O8	C20	1.207761
N9	C20	1.383342
N9	H34	1.036175
N10	C21	1.382573
N10	C20	1.375526
N10	H35	1.011875
N11	C23	1.330820
N11	C21	1.321877
N12	C24	1.326826
N12	C21	1.318827
C13	C14	1.398734
C13	C15	1.381700
C14	C16	1.393013
C15	C17	1.386995
C15	H28	1.081477
C16	C18	1.388062
C16	H29	1.081091
C17	C18	1.385936
C17	H30	1.080695
C18	H31	1.081504
C19	C22	1.506737
C19	H33	1.094316
C19	H32	1.093932
C22	H38	1.089492
C22	H36	1.089400
C22	H37	1.088798
C23	C25	1.383962
C24	C25	1.389757
C25	H39	1.079943
C26	H40	1.089952
C26	H41	1.089553
C26	H42	1.086102
C27	H45	1.089622
C27	H43	1.089214
C27	H44	1.086170

Solvation input


CPCM Dielectric	-0.04753791Eh
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	-1726.39021915	Eh
Nuclear Repulsion	3061.51723437	Eh
Electronic Energy	-4787.90745352	Eh
One Electron Energy	-8454.68142431	Eh
Two Electron Energy	3666.77397079	Eh
Potential Energy	-3446.49454841	Eh
Kinetic Energy	1720.10432926	Eh
Virial Ratio	2.00365437
Dispersion correction	-0.032037295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34677	12.69832	-4.64845
y	-12.69526	11.49295	-1.20231
z	-7.93801	6.10415	-1.83386
μ [Debye]			13.06412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39021915	Eh
Final Single Point Energy	-1726.42225645
CPCM Dielectric	-0.04753791	Eh
Nuclear Repulsion	3061.51723437	Eh
Dispersion correction	-0.032037295	Eh

Report data

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