bensulfuron_CONF499_water

Title:	bensulfuron_CONF499_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427383
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF499_water
S	0.485561	-2.689841	-1.205195
O	-0.740811	-3.141910	-1.838838
O	1.389671	-3.659240	-0.621661
O	0.473968	2.102044	-0.643728
O	0.120026	0.979456	-2.531588
O	1.811799	-1.628229	1.347796
O	-3.839710	0.460038	-0.434460
O	-2.686272	3.080238	3.221614
N	-0.018905	-1.621923	-0.029578
N	0.113069	-0.235699	1.826237
N	-1.879272	0.085587	0.677610
N	-1.276526	1.421656	2.526387
C	1.377215	-1.663152	-2.385551
C	2.373960	-0.785599	-1.697411
C	2.077571	0.507197	-1.232933
C	3.621834	-1.330437	-1.421037
C	3.034767	1.202095	-0.494731
C	4.572898	-0.623187	-0.704353
C	4.274695	0.644139	-0.232633
C	0.793398	1.192443	-1.549261
C	0.718783	-1.202736	1.053304
C	-1.067462	0.451864	1.655416
C	-3.010715	0.771658	0.547447
C	-2.413473	2.090023	2.389749
C	-3.348161	1.808027	1.399377
C	-0.629556	2.963371	-0.932821
C	-3.466230	-0.567289	-1.351351
C	-1.737553	3.418549	4.231693
H	0.624739	-1.125247	-2.953765
H	1.864420	-2.375752	-3.054220
H	3.853969	-2.325838	-1.776263
H	-0.948864	-1.190140	-0.144773
H	2.825563	2.199110	-0.134762
H	5.540362	-1.065814	-0.510079
H	5.006154	1.205192	0.332505
H	0.680433	0.077592	2.602654
H	-4.264767	2.368926	1.292577
H	-0.790396	3.555663	-0.037144
H	-0.390795	3.628230	-1.762807
H	-1.534219	2.409003	-1.174577
H	-4.283757	-0.637128	-2.062894
H	-2.553262	-0.310680	-1.891064
H	-3.348638	-1.529828	-0.853698
H	-0.783578	3.722332	3.802152
H	-2.170343	4.257338	4.769237
H	-1.575280	2.594015	4.924770

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	C13	1.800660
S1	N9	1.666436
S1	O2	1.452535
S1	O3	1.448331
O4	C26	1.429414
O4	C20	1.322649
O5	C20	1.209859
O6	C21	1.209320
O7	C27	1.426737
O7	C23	1.322301
O8	C28	1.426458
O8	C24	1.321720
N9	C21	1.375694
N9	H32	1.031761
N10	C21	1.378215
N10	C22	1.376799
N10	H36	1.011374
N11	C23	1.329586
N11	C22	1.322611
N12	C24	1.325908
N12	C22	1.320150
C13	C14	1.495706
C13	H30	1.091918
C13	H29	1.085555
C14	C15	1.405314
C14	C16	1.389396
C15	C20	1.489539
C15	C17	1.394292
C16	C18	1.385049
C16	H31	1.082079
C17	C19	1.384714
C17	H33	1.080455
C18	C19	1.384760
C18	H34	1.081502
C19	H35	1.081293
C23	C25	1.383371
C24	C25	1.390683
C25	H37	1.079898
C26	H39	1.089918
C26	H40	1.088203
C26	H38	1.085779
C27	H42	1.091169
C27	H43	1.089939
C27	H41	1.086058
C28	H44	1.089430
C28	H46	1.089286
C28	H45	1.086199

Solvation input


CPCM Dielectric	-0.05251415Eh
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	-1764.52872565	Eh
Nuclear Repulsion	3149.76495719	Eh
Electronic Energy	-4914.29368284	Eh
One Electron Energy	-8683.09963961	Eh
Two Electron Energy	3768.80595678	Eh
Potential Energy	-3522.65916230	Eh
Kinetic Energy	1758.13043665	Eh
Virial Ratio	2.00363926
Dispersion correction	-0.032015293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23378	1.96782	-0.26596
y	14.46210	-10.57338	3.88872
z	1.32091	-0.54148	0.77943
μ [Debye]			10.10357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52872565	Eh
Final Single Point Energy	-1764.56074094
CPCM Dielectric	-0.05251415	Eh
Nuclear Repulsion	3149.76495719	Eh
Dispersion correction	-0.032015293	Eh

Report data

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