bensulfuron_CONF502_water

Title:	bensulfuron_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427381
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_CONF502_water
S	2.284277	-1.726459	0.830656
O	2.423551	-3.103277	0.404554
O	2.693642	-1.343978	2.170652
O	-0.181253	1.842056	-1.328542
O	1.811753	1.967422	-0.350198
O	-0.023752	-2.614424	-0.984362
O	-4.806198	1.831993	0.816049
O	-0.869638	1.929317	3.278061
N	0.684072	-1.273270	0.733493
N	-1.470128	-1.129673	-0.114637
N	-3.135425	0.347313	0.342261
N	-1.143342	0.396098	1.606150
C	3.125137	-0.645273	-0.337159
C	2.434971	-0.635289	-1.664454
C	1.416992	0.273976	-2.000855
C	2.760641	-1.643895	-2.563209
C	0.749352	0.129421	-3.216649
C	2.104276	-1.765389	-3.777075
C	1.088887	-0.881164	-4.100272
C	1.059924	1.430267	-1.131352
C	-0.235807	-1.738333	-0.177888
C	-1.923626	-0.077042	0.648513
C	-3.602092	1.350824	1.072331
C	-1.622210	1.407929	2.324173
C	-2.880907	1.939232	2.105531
C	-0.578294	3.064415	-0.702532
C	-5.560851	1.274175	-0.258514
C	0.449441	1.420786	3.469959
H	4.134109	-1.056108	-0.410713
H	3.189927	0.327936	0.138834
H	3.545615	-2.344326	-2.309552
H	0.355078	-0.543216	1.383957
H	-0.031155	0.823274	-3.493745
H	2.383076	-2.552609	-4.464290
H	0.564089	-0.968287	-5.041753
H	-2.125312	-1.466002	-0.807925
H	-3.270155	2.761107	2.687881
H	-1.640727	3.170831	-0.899349
H	-0.402503	3.054127	0.371558
H	-0.046775	3.909826	-1.139614
H	-6.486827	1.841252	-0.290118
H	-5.043999	1.380443	-1.211626
H	-5.789919	0.223035	-0.087131
H	0.870462	1.997417	4.288394
H	0.439614	0.367334	3.749539
H	1.068283	1.567727	2.583404

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	1.799945
S1	N9	1.665976
S1	O3	1.452398
S1	O2	1.447960
O4	C26	1.429577
O4	C20	1.322488
O5	C20	1.209952
O6	C21	1.209505
O7	C27	1.426656
O7	C23	1.321770
O8	C28	1.426674
O8	C24	1.322162
N9	C21	1.375891
N9	H32	1.031659
N10	C21	1.377685
N10	C22	1.376986
N10	H36	1.011450
N11	C23	1.325826
N11	C22	1.319971
N12	C24	1.329915
N12	C22	1.322790
C13	C14	1.496042
C13	H29	1.091888
C13	H30	1.085312
C14	C15	1.405777
C14	C16	1.389643
C15	C20	1.490148
C15	C17	1.394559
C16	C18	1.385297
C16	H31	1.082187
C17	C19	1.384686
C17	H33	1.080465
C18	C19	1.384675
C18	H34	1.081531
C19	H35	1.081383
C23	C25	1.390624
C24	C25	1.383620
C25	H37	1.079872
C26	H40	1.090079
C26	H39	1.088429
C26	H38	1.085737
C27	H42	1.089427
C27	H43	1.089376
C27	H41	1.086281
C28	H46	1.091117
C28	H45	1.089965
C28	H44	1.086093

Solvation input


CPCM Dielectric	-0.05252476Eh
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	-1764.52898916	Eh
Nuclear Repulsion	3146.49367300	Eh
Electronic Energy	-4911.02266215	Eh
One Electron Energy	-8676.59024866	Eh
Two Electron Energy	3765.56758651	Eh
Potential Energy	-3522.65322611	Eh
Kinetic Energy	1758.12423695	Eh
Virial Ratio	2.00364295
Dispersion correction	-0.031823634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.69285	5.34183	-2.35101
y	11.72614	-8.89862	2.82751
z	-4.50849	2.96963	-1.53886
μ [Debye]			10.13224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52898916	Eh
Final Single Point Energy	-1764.56081279
CPCM Dielectric	-0.05252476	Eh
Nuclear Repulsion	3146.493673	Eh
Dispersion correction	-0.031823634	Eh

Report data

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