nicosulfuron_CONF170_water

Title:	nicosulfuron_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428705
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF170_water
S	-1.118999	-0.220904	2.831032
O	-0.004223	0.313651	3.620427
O	-0.690758	-1.756694	2.305305
O	-0.158671	-0.952723	-1.459135
O	-3.164485	0.269172	0.830861
O	0.317715	3.083498	-4.236704
O	2.660320	2.241383	-0.312949
N	-1.403318	-2.619995	-0.577525
N	-0.996193	0.621038	1.391293
N	1.532372	-2.110588	2.677189
N	-1.876084	1.484872	-0.573677
N	-0.788610	2.294008	-2.399618
N	0.400564	1.917191	-0.398832
C	0.568036	-1.959946	1.797169
C	0.746236	-2.023036	0.416227
C	-0.328420	-1.821409	-0.608011
C	2.048671	-2.203873	-0.035480
C	3.076004	-2.358728	0.877924
C	2.764538	-2.313509	2.225514
C	-1.541211	-3.805077	0.242238
C	-2.511312	-2.375493	-1.479011
C	-2.079031	0.749065	0.566160
C	-0.691374	1.906794	-1.142147
C	0.339090	2.685357	-2.975032
C	1.527963	2.274759	-0.999371
C	1.565284	2.687290	-2.319944
C	-0.917714	3.053410	-4.948572
C	2.643178	1.729600	1.017110
H	2.251436	-2.238336	-1.097453
H	-0.111387	1.066009	1.102288
H	3.534919	-2.446122	2.974233
H	-0.598177	-4.100761	0.691938
H	-2.284402	-3.667608	1.027573
H	-1.866476	-4.633253	-0.388557
H	-2.472271	-1.370961	-1.887605
H	-3.449508	-2.490200	-0.936588
H	-2.508445	-3.086189	-2.307897
H	-2.677475	1.515757	-1.190016
H	2.481500	2.986083	-2.807376
H	-0.687516	3.408163	-5.949167
H	-1.659927	3.711134	-4.497708
H	-1.321706	2.043471	-5.010808
H	2.003079	2.317964	1.674204
H	3.667503	1.795551	1.372424
H	2.334416	0.682343	1.038711
H	4.095014	-2.513932	0.555064

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	O3	1.678818
S1	N9	1.672362
S1	O2	1.466840
O3	C14	1.372616
O4	C16	1.227942
O5	C22	1.215966
O6	C27	1.426165
O6	C24	1.323174
O7	C28	1.425227
O7	C25	1.324584
N8	C21	1.449175
N8	C20	1.447565
N8	C16	1.339431
N9	C22	1.367397
N9	H30	1.031700
N10	C19	1.327938
N10	C14	1.314181
N11	C23	1.380114
N11	C22	1.371797
N11	H38	1.011462
N12	C24	1.325127
N12	C23	1.319327
N13	C25	1.326473
N13	C23	1.320967
C14	C15	1.393821
C15	C16	1.498200
C15	C17	1.390352
C17	C18	1.383365
C17	H29	1.081706
C18	C19	1.383855
C18	H46	1.080143
C19	H31	1.082429
C20	H34	1.090676
C20	H33	1.089946
C20	H32	1.085805
C21	H37	1.091856
C21	H36	1.089767
C21	H35	1.085153
C24	C26	1.390214
C25	C26	1.384011
C26	H39	1.079962
C27	H42	1.089523
C27	H41	1.089385
C27	H40	1.086292
C28	H45	1.092038
C28	H43	1.089803
C28	H44	1.086204

Solvation input


CPCM Dielectric	-0.04767894Eh
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	-1760.67896505	Eh
Nuclear Repulsion	3140.97771309	Eh
Electronic Energy	-4901.65667814	Eh
One Electron Energy	-8660.66632328	Eh
Two Electron Energy	3759.00964514	Eh
Potential Energy	-3515.10186561	Eh
Kinetic Energy	1754.42290056	Eh
Virial Ratio	2.00356588
Dispersion correction	-0.031120747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05921	-0.09332	0.96590
y	-7.09923	6.02749	-1.07174
z	-14.74713	12.31441	-2.43271
μ [Debye]			7.18914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67896505	Eh
Final Single Point Energy	-1760.7100858
CPCM Dielectric	-0.04767894	Eh
Nuclear Repulsion	3140.97771309	Eh
Dispersion correction	-0.031120747	Eh

Report data

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