ethoxisulfuron_CONF1228_water

Title:	ethoxisulfuron_CONF1228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427674
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_CONF1228_water
S	2.772475	1.227400	0.384065
O	2.672632	0.215977	-0.875341
O	1.147630	-1.899032	-0.514559
O	3.958867	0.809175	1.071638
O	2.618621	2.580180	-0.085582
O	-2.230254	2.583534	-0.540925
O	-4.316692	-1.443695	0.434564
O	2.065794	-0.923512	2.442066
N	1.410376	0.920035	1.250834
N	-0.136093	-0.606898	2.057856
N	-1.173084	1.031923	0.770410
N	-2.233868	-1.015035	1.271719
C	1.459324	0.158613	-1.563794
C	0.665843	-0.976266	-1.358627
C	1.076009	1.169935	-2.421057
C	-0.551917	-1.056120	-2.027439
C	-0.145454	1.080821	-3.076494
C	-0.951367	-0.026111	-2.869580
C	0.414414	-3.110412	-0.331216
C	1.187518	-0.263466	1.941987
C	-1.225621	-0.168445	1.321994
C	1.191431	-3.993826	0.610290
C	-2.227255	1.401464	0.046653
C	-3.280585	-0.631390	0.551591
C	-3.339910	0.591464	-0.103033
C	-1.114637	3.453411	-0.369889
C	-4.256445	-2.731973	1.043986
H	1.725694	2.018723	-2.585392
H	-1.199869	-1.912250	-1.900275
H	-0.456250	1.873041	-3.742631
H	-1.906215	-0.102486	-3.371559
H	0.275538	-3.607959	-1.295494
H	-0.577406	-2.893336	0.077210
H	0.554079	1.411599	0.935116
H	-0.287061	-1.479091	2.548335
H	2.170350	-4.248638	0.204615
H	1.329854	-3.527886	1.585521
H	0.639951	-4.921436	0.759498
H	-4.194076	0.890449	-0.692383
H	-1.369905	4.366072	-0.900492
H	-0.942327	3.688602	0.680111
H	-0.207569	3.037881	-0.808906
H	-3.418776	-3.316961	0.664749
H	-4.185967	-2.662346	2.128755
H	-5.186497	-3.225560	0.777161

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	1.643495
S1	O2	1.618347
S1	O5	1.440227
S1	O4	1.433595
O2	C13	1.396200
O3	C19	1.427817
O3	C14	1.340174
O6	C26	1.424970
O6	C23	1.320055
O7	C27	1.426424
O7	C24	1.321761
O8	C20	1.207107
N9	C20	1.388536
N9	H34	1.036609
N10	C21	1.385931
N10	C20	1.372340
N10	H35	1.011969
N11	C23	1.331038
N11	C21	1.322077
N12	C24	1.327172
N12	C21	1.317499
C13	C14	1.399877
C13	C15	1.380073
C14	C16	1.391627
C15	C17	1.389068
C15	H28	1.081452
C16	C18	1.389129
C16	H29	1.081190
C17	C18	1.384777
C17	H30	1.080715
C18	H31	1.081458
C19	C22	1.506854
C19	H33	1.094368
C19	H32	1.093925
C22	H36	1.089855
C22	H37	1.089650
C22	H38	1.089428
C23	C25	1.384380
C24	C25	1.388317
C25	H39	1.079965
C26	H42	1.090034
C26	H41	1.089727
C26	H40	1.086118
C27	H43	1.089826
C27	H44	1.089284
C27	H45	1.086195

Solvation input


CPCM Dielectric	-0.04811233Eh
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	-1726.38812260	Eh
Nuclear Repulsion	3086.96077691	Eh
Electronic Energy	-4813.34889951	Eh
One Electron Energy	-8505.47964989	Eh
Two Electron Energy	3692.13075038	Eh
Potential Energy	-3446.48480782	Eh
Kinetic Energy	1720.09668522	Eh
Virial Ratio	2.00365761
Dispersion correction	-0.033071819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.30292	11.30235	-5.00056
y	-13.65900	12.45035	-1.20864
z	-5.00365	3.71000	-1.29365
μ [Debye]			13.48350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3881226	Eh
Final Single Point Energy	-1726.42119442
CPCM Dielectric	-0.04811233	Eh
Nuclear Repulsion	3086.96077691	Eh
Dispersion correction	-0.033071819	Eh

Report data

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