ethoxisulfuron_CONF1326_water

Title:	ethoxisulfuron_CONF1326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427636
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_CONF1326_water
S	2.038708	1.860378	-0.390968
O	2.741484	0.422501	-0.184902
O	0.874226	-1.459135	-0.136851
O	2.364083	2.558103	0.822669
O	2.385665	2.378881	-1.684638
O	-1.435978	1.293408	3.619188
O	-4.975637	-0.993213	1.676624
O	0.041096	0.892609	-2.466967
N	0.425166	1.562647	-0.310111
N	-1.576343	0.573532	-0.931540
N	-1.481496	0.949323	1.359258
N	-3.280011	-0.205693	0.360680
C	2.712205	-0.517193	-1.215594
C	1.747527	-1.527069	-1.154790
C	3.658520	-0.465547	-2.217511
C	1.753940	-2.492830	-2.156422
C	3.655850	-1.437212	-3.208156
C	2.700693	-2.440166	-3.171207
C	-0.056115	-2.521472	0.068557
C	-0.327241	0.995770	-1.320321
C	-2.127164	0.434609	0.326295
C	0.581525	-3.759607	0.658422
C	-2.043126	0.798177	2.555911
C	-3.827079	-0.351064	1.560488
C	-3.247433	0.139380	2.724876
C	-0.185883	1.960588	3.453640
C	-5.587371	-1.542043	0.511264
H	4.401760	0.320474	-2.216310
H	1.027048	-3.292721	-2.163206
H	4.394534	-1.407297	-3.996536
H	2.686581	-3.203046	-3.937848
H	-0.594480	-2.746450	-0.855962
H	-0.783462	-2.118567	0.772266
H	0.003822	1.512492	0.636617
H	-2.124340	0.174409	-1.682771
H	1.313149	-4.220816	-0.004654
H	1.070574	-3.533510	1.605779
H	-0.196828	-4.498020	0.851984
H	-3.705022	0.013758	3.694951
H	0.580973	1.284381	3.074863
H	-0.275750	2.829339	2.801681
H	0.103019	2.294097	4.446076
H	-4.948835	-2.284510	0.033897
H	-6.496357	-2.024370	0.859302
H	-5.846004	-0.768770	-0.210949

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	1.642772
S1	O2	1.613644
S1	O4	1.437221
S1	O5	1.436247
O2	C13	1.395066
O3	C19	1.426985
O3	C14	1.342933
O6	C26	1.426630
O6	C23	1.320773
O7	C27	1.426007
O7	C24	1.320995
O8	C20	1.208764
N9	C20	1.381300
N9	H34	1.037468
N10	C21	1.380164
N10	C20	1.374660
N10	H35	1.011903
N11	C23	1.330508
N11	C21	1.322433
N12	C24	1.326633
N12	C21	1.319176
C13	C14	1.397909
C13	C15	1.379136
C14	C16	1.391403
C15	C17	1.387630
C15	H28	1.081775
C16	C18	1.388850
C16	H29	1.080853
C17	C18	1.385499
C17	H30	1.080783
C18	H31	1.081630
C19	C22	1.512450
C19	H32	1.093246
C19	H33	1.089299
C22	H38	1.090208
C22	H37	1.089850
C22	H36	1.089797
C23	C25	1.383083
C24	C25	1.390081
C25	H39	1.079914
C26	H40	1.090319
C26	H41	1.089888
C26	H42	1.086104
C27	H43	1.089433
C27	H45	1.089235
C27	H44	1.086290

Solvation input


CPCM Dielectric	-0.04700504Eh
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	-1726.38866406	Eh
Nuclear Repulsion	2951.21989066	Eh
Electronic Energy	-4677.60855472	Eh
One Electron Energy	-8234.90463813	Eh
Two Electron Energy	3557.29608341	Eh
Potential Energy	-3446.47988567	Eh
Kinetic Energy	1720.09122161	Eh
Virial Ratio	2.00366111
Dispersion correction	-0.026829345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78141	5.84492	-2.93649
y	-20.58101	17.54072	-3.04029
z	3.80884	-2.63893	1.16992
μ [Debye]			11.14775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38866406	Eh
Final Single Point Energy	-1726.41549341
CPCM Dielectric	-0.04700504	Eh
Nuclear Repulsion	2951.21989066	Eh
Dispersion correction	-0.026829345	Eh

Report data

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