nicosulfuron_CONF18_water

Title:	nicosulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428704
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_CONF18_water
S	1.866107	-1.916002	1.541965
O	2.070532	-3.144472	0.775281
O	0.200872	-1.981665	1.828004
O	-1.598173	0.673556	-0.170353
O	2.380528	0.934243	1.895918
O	-0.697713	3.501311	-3.529022
O	-0.020776	-1.091542	-3.524786
N	-2.376869	-1.419938	0.198924
N	1.857439	-0.691071	0.397900
N	0.174926	-0.778232	3.772730
N	1.677015	1.558316	-0.157699
N	0.519773	2.536205	-1.852723
N	0.889681	0.206117	-1.877111
C	-0.313781	-0.950880	2.565599
C	-1.305003	-0.159183	1.993312
C	-1.769331	-0.286780	0.574822
C	-1.780723	0.895537	2.762159
C	-1.278242	1.092450	4.036539
C	-0.297193	0.230760	4.495057
C	-2.716338	-2.512040	1.086127
C	-2.763337	-1.625366	-1.181677
C	1.991924	0.616742	0.789182
C	0.990490	1.412664	-1.347545
C	-0.180753	2.418700	-2.970922
C	0.162577	0.102555	-2.982577
C	-0.413036	1.200061	-3.597220
C	-0.508893	4.763654	-2.894115
C	0.560554	-2.231546	-2.900292
H	-2.541458	1.554739	2.365418
H	1.477357	-0.860962	-0.547148
H	0.125982	0.354100	5.483562
H	-2.657106	-2.220573	2.130342
H	-3.746343	-2.814902	0.896432
H	-2.075393	-3.378495	0.921686
H	-2.427444	-0.806752	-1.808131
H	-3.848726	-1.697435	-1.266597
H	-2.336552	-2.557637	-1.554695
H	1.758301	2.512019	0.169506
H	-1.001902	1.115201	-4.498471
H	-0.935539	4.778809	-1.891761
H	-1.032553	5.484751	-3.515379
H	0.544666	5.035970	-2.841629
H	1.649226	-2.177822	-2.894252
H	0.251374	-3.085195	-3.496274
H	0.197240	-2.372466	-1.881518
H	-1.632410	1.900567	4.659535

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	1.690898
S1	N9	1.676131
S1	O2	1.462441
O3	C14	1.368003
O4	C16	1.227528
O5	C22	1.215189
O6	C27	1.425577
O6	C24	1.323167
O7	C28	1.423919
O7	C25	1.324189
N8	C21	1.448315
N8	C20	1.447431
N8	C16	1.339570
N9	C22	1.371701
N9	H30	1.032686
N10	C19	1.327674
N10	C14	1.313700
N11	C23	1.381400
N11	C22	1.371974
N11	H38	1.011543
N12	C24	1.324731
N12	C23	1.318758
N13	C25	1.327200
N13	C23	1.321498
C14	C15	1.391696
C15	C16	1.497997
C15	C17	1.389197
C17	C18	1.383946
C17	H29	1.081974
C18	C19	1.383910
C18	H46	1.080098
C19	H31	1.082327
C20	H33	1.090238
C20	H34	1.090227
C20	H32	1.085747
C21	H36	1.091089
C21	H37	1.091062
C21	H35	1.084158
C24	C26	1.389707
C25	C26	1.383342
C26	H39	1.079916
C27	H40	1.089482
C27	H42	1.089448
C27	H41	1.086356
C28	H45	1.090759
C28	H43	1.090014
C28	H44	1.086049

Solvation input


CPCM Dielectric	-0.04819677Eh
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	-1760.67923721	Eh
Nuclear Repulsion	3138.36824404	Eh
Electronic Energy	-4899.04748124	Eh
One Electron Energy	-8655.52948900	Eh
Two Electron Energy	3756.48200776	Eh
Potential Energy	-3515.12569083	Eh
Kinetic Energy	1754.44645362	Eh
Virial Ratio	2.00355256
Dispersion correction	-0.030612044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17723	14.41039	-2.76684
y	0.72054	0.15214	0.87268
z	-9.39479	8.56166	-0.83313
μ [Debye]			7.67232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67923721	Eh
Final Single Point Energy	-1760.70984925
CPCM Dielectric	-0.04819677	Eh
Nuclear Repulsion	3138.36824404	Eh
Dispersion correction	-0.030612044	Eh

Report data

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