ethoxisulfuron_CONF1310_water

Title:	ethoxisulfuron_CONF1310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427645
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_CONF1310_water
S	2.216119	1.837137	-0.204287
O	2.790910	0.328494	-0.196592
O	0.783803	-1.389167	0.022971
O	2.587014	2.335855	1.092030
O	2.623543	2.497391	-1.413160
O	-1.228979	0.711924	3.666885
O	-4.842145	-1.110240	1.394929
O	0.133651	1.457448	-2.416141
N	0.584457	1.656240	-0.175051
N	-1.461198	0.879110	-0.934177
N	-1.330833	0.826459	1.385716
N	-3.158150	-0.104515	0.220471
C	2.502402	-0.500836	-1.281193
C	1.457998	-1.419855	-1.138196
C	3.266321	-0.429061	-2.427842
C	1.186959	-2.264927	-2.210805
C	2.989449	-1.283041	-3.484921
C	1.946943	-2.188811	-3.370026
C	-0.152616	-2.425059	0.319903
C	-0.206383	1.333788	-1.263371
C	-1.996671	0.517187	0.285848
C	0.512903	-3.735032	0.677516
C	-1.866375	0.443158	2.541617
C	-3.685617	-0.472509	1.380858
C	-3.073968	-0.228678	2.605427
C	0.042054	1.356557	3.603379
C	-5.486308	-1.412773	0.158582
H	4.082217	0.278397	-2.489961
H	0.385024	-2.988284	-2.160670
H	3.585021	-1.238192	-4.385674
H	1.717568	-2.857245	-4.188834
H	-0.863796	-2.549629	-0.500758
H	-0.711814	-2.053991	1.178216
H	0.159579	1.449466	0.749596
H	-2.035578	0.651290	-1.735268
H	1.182637	-3.614139	1.528749
H	-0.255647	-4.456076	0.956452
H	1.080413	-4.163597	-0.148273
H	-3.510327	-0.542608	3.542058
H	0.366166	1.469418	4.633760
H	0.772912	0.746133	3.071811
H	-0.028075	2.342786	3.145203
H	-4.872194	-2.059871	-0.466610
H	-6.399058	-1.936940	0.426813
H	-5.741253	-0.510092	-0.395060

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	1.641919
S1	O2	1.614450
S1	O4	1.437609
S1	O5	1.436420
O2	C13	1.395487
O3	C19	1.427628
O3	C14	1.343052
O6	C26	1.426573
O6	C23	1.320885
O7	C27	1.426543
O7	C24	1.320778
O8	C20	1.208219
N9	C20	1.383417
N9	H34	1.038388
N10	C21	1.380645
N10	C20	1.374650
N10	H35	1.011712
N11	C23	1.330350
N11	C21	1.322384
N12	C24	1.326702
N12	C21	1.319023
C13	C14	1.398508
C13	C15	1.379684
C14	C16	1.392156
C15	C17	1.386851
C15	H28	1.081685
C16	C18	1.388223
C16	H29	1.081138
C17	C18	1.385799
C17	H30	1.080774
C18	H31	1.081602
C19	C22	1.512227
C19	H32	1.093060
C19	H33	1.089539
C22	H37	1.090128
C22	H36	1.089842
C22	H38	1.089800
C23	C25	1.383371
C24	C25	1.390373
C25	H39	1.079925
C26	H41	1.090567
C26	H42	1.089721
C26	H40	1.086035
C27	H43	1.089375
C27	H45	1.089197
C27	H44	1.086191

Solvation input


CPCM Dielectric	-0.04705058Eh
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	-1726.38834085	Eh
Nuclear Repulsion	2984.56181334	Eh
Electronic Energy	-4710.95015419	Eh
One Electron Energy	-8301.34728484	Eh
Two Electron Energy	3590.39713065	Eh
Potential Energy	-3446.47863367	Eh
Kinetic Energy	1720.09029282	Eh
Virial Ratio	2.00366146
Dispersion correction	-0.028179344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43087	7.18901	-3.24186
y	-20.93142	17.72478	-3.20664
z	2.87303	-1.97673	0.89630
μ [Debye]			11.81199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38834085	Eh
Final Single Point Energy	-1726.41652019
CPCM Dielectric	-0.04705058	Eh
Nuclear Repulsion	2984.56181334	Eh
Dispersion correction	-0.028179344	Eh

Report data

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