halosulfuron_CONF20_water

Title:	halosulfuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426654
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF20_water
Cl	4.532660	2.243354	-1.109559
S	1.251676	-1.684796	0.994492
O	1.187413	-1.108251	2.319271
O	1.565550	-3.084376	0.831800
O	0.604642	1.467554	0.857704
O	2.446112	2.692141	1.192981
O	0.387493	-1.897316	-1.801238
O	-5.757740	1.000078	-1.524742
O	-3.573642	0.329910	2.516005
N	3.375023	-1.281903	-0.724258
N	-0.211933	-1.347266	0.314986
N	4.186017	-0.349965	-1.197125
N	-1.652480	-0.984695	-1.463988
N	-3.701120	0.003441	-1.501393
N	-2.593633	-0.322420	0.555540
C	2.414309	-0.748365	0.051901
C	2.626909	0.621035	0.099797
C	3.757013	0.788198	-0.705720
C	3.632864	-2.664140	-1.098084
C	1.899584	1.698249	0.785399
C	-0.437543	-1.447697	-1.032074
C	-2.691182	-0.407822	-0.760508
C	-4.713213	0.558173	-0.847708
C	-3.619719	0.228592	1.198268
C	-0.197819	2.458070	1.508214
C	-4.737444	0.700960	0.535153
C	-5.764596	0.882513	-2.946489
C	-2.465024	-0.226921	3.219221
H	-0.939146	-0.887798	0.886414
H	2.741720	-3.120937	-1.512863
H	4.407016	-2.641423	-1.856264
H	3.987314	-3.235944	-0.246110
H	-1.787888	-1.040265	-2.465280
H	0.044912	2.528308	2.567723
H	-0.079447	3.433981	1.040034
H	-1.226995	2.135849	1.388060
H	-5.570631	1.149636	1.055420
H	-6.707328	1.314328	-3.269978
H	-5.718951	-0.158227	-3.264631
H	-4.942929	1.435879	-3.399531
H	-2.684560	-0.085792	4.273424
H	-1.533226	0.291344	2.989375
H	-2.353640	-1.292674	3.020233

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.697702
S2	C16	1.765530
S2	N11	1.648577
S2	O3	1.446227
S2	O4	1.443541
O5	C25	1.431163
O5	C20	1.317317
O6	C20	1.205254
O7	C21	1.214271
O8	C27	1.426616
O8	C23	1.320868
O9	C28	1.426046
O9	C24	1.322429
N10	C19	1.454925
N10	C16	1.345384
N10	N12	1.322809
N11	C21	1.369510
N11	H29	1.032705
N12	C18	1.311845
N13	C22	1.380785
N13	C21	1.370034
N13	H33	1.011933
N14	C23	1.326410
N14	C22	1.318341
N15	C24	1.330250
N15	C22	1.322419
C16	C17	1.386632
C17	C20	1.469504
C17	C18	1.397833
C19	H32	1.085566
C19	H30	1.083902
C19	H31	1.083819
C23	C26	1.390424
C24	C26	1.382810
C25	H34	1.089225
C25	H35	1.088856
C25	H36	1.085111
C26	H37	1.079902
C27	H40	1.089311
C27	H39	1.089237
C27	H38	1.086210
C28	H42	1.090722
C28	H43	1.089877
C28	H41	1.086028

Solvation input


CPCM Dielectric	-0.04408804Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08193999	Eh
Nuclear Repulsion	3272.90941106	Eh
Electronic Energy	-5490.99135106	Eh
One Electron Energy	-9555.45528502	Eh
Two Electron Energy	4064.46393397	Eh
Potential Energy	-4429.31632674	Eh
Kinetic Energy	2211.23438675	Eh
Virial Ratio	2.00309671
Dispersion correction	-0.026645036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.03285	23.21526	-3.81759
y	-2.71685	2.82743	0.11057
z	2.40273	-3.09286	-0.69014
μ [Debye]			9.86483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08193999	Eh
Final Single Point Energy	-2218.10858503
CPCM Dielectric	-0.04408804	Eh
Nuclear Repulsion	3272.90941106	Eh
Dispersion correction	-0.026645036	Eh

Report data

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