ethoxisulfuron_CONF1301_water

Title:	ethoxisulfuron_CONF1301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427651
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_CONF1301_water
S	2.290004	1.807544	-0.127381
O	2.834766	0.291316	-0.231004
O	0.817689	-1.392016	0.101529
O	2.680649	2.211509	1.195677
O	2.703324	2.543324	-1.290293
O	-1.171638	0.480756	3.663964
O	-4.814031	-1.124546	1.275715
O	0.182771	1.668791	-2.350659
N	0.656023	1.652987	-0.103962
N	-1.406791	0.977038	-0.912215
N	-1.279418	0.764744	1.398547
N	-3.117211	-0.061324	0.172996
C	2.425431	-0.477680	-1.321125
C	1.369714	-1.373260	-1.122209
C	3.074656	-0.363560	-2.533285
C	0.961011	-2.144461	-2.207118
C	2.663384	-1.146553	-3.601190
C	1.603460	-2.023266	-3.431458
C	-0.116866	-2.418521	0.433940
C	-0.148822	1.444939	-1.210768
C	-1.948063	0.539737	0.280415
C	0.539043	-3.764401	0.647081
C	-1.818799	0.307478	2.525152
C	-3.650085	-0.500888	1.305784
C	-3.036926	-0.347775	2.544416
C	0.123526	1.078394	3.636106
C	-5.455858	-1.339754	0.020132
H	3.903239	0.323552	-2.639271
H	0.142098	-2.844187	-2.114403
H	3.167797	-1.068878	-4.553893
H	1.268152	-2.633851	-4.258897
H	-0.911168	-2.475636	-0.315155
H	-0.574096	-2.084782	1.364493
H	0.228994	1.384686	0.803768
H	-1.987761	0.821220	-1.725695
H	1.000598	-4.161776	-0.256642
H	1.299337	-3.709641	1.426059
H	-0.218880	-4.478581	0.969502
H	-3.476157	-0.722542	3.456977
H	0.456858	1.105940	4.669355
H	0.826916	0.478110	3.057408
H	0.090833	2.096307	3.248525
H	-6.371695	-1.876831	0.249572
H	-5.705142	-0.400418	-0.471741
H	-4.842707	-1.945763	-0.645888

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	1.641442
S1	O2	1.614451
S1	O4	1.437454
S1	O5	1.436861
O2	C13	1.395448
O3	C19	1.427446
O3	C14	1.342616
O6	C26	1.426673
O6	C23	1.321263
O7	C27	1.426445
O7	C24	1.320842
O8	C20	1.208063
N9	C20	1.384225
N9	H34	1.038418
N10	C21	1.380787
N10	C20	1.374973
N10	H35	1.011709
N11	C23	1.330136
N11	C21	1.322094
N12	C24	1.326793
N12	C21	1.318985
C13	C14	1.398631
C13	C15	1.379800
C14	C16	1.392414
C15	C17	1.386594
C15	H28	1.081622
C16	C18	1.387962
C16	H29	1.081125
C17	C18	1.385956
C17	H30	1.080791
C18	H31	1.081620
C19	C22	1.512296
C19	H32	1.093307
C19	H33	1.089206
C22	H38	1.090163
C22	H37	1.089886
C22	H36	1.089796
C23	C25	1.383315
C24	C25	1.390545
C25	H39	1.079880
C26	H41	1.090867
C26	H42	1.089695
C26	H40	1.086035
C27	H45	1.089396
C27	H44	1.089235
C27	H43	1.086210

Solvation input


CPCM Dielectric	-0.04727578Eh
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	-1726.38800380	Eh
Nuclear Repulsion	2996.93181089	Eh
Electronic Energy	-4723.31981469	Eh
One Electron Energy	-8325.96051450	Eh
Two Electron Energy	3602.64069980	Eh
Potential Energy	-3446.48092529	Eh
Kinetic Energy	1720.09292149	Eh
Virial Ratio	2.00365973
Dispersion correction	-0.028743035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03611	7.65863	-3.37748
y	-21.06884	17.78851	-3.28033
z	2.36363	-1.59675	0.76688
μ [Debye]			12.12521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3880038	Eh
Final Single Point Energy	-1726.41674683
CPCM Dielectric	-0.04727578	Eh
Nuclear Repulsion	2996.93181089	Eh
Dispersion correction	-0.028743035	Eh

Report data

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