nicosulfuron_CONF115_water

Title:	nicosulfuron_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428722
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_CONF115_water
S	0.080356	-2.827711	-0.068984
O	-0.524887	-3.365505	-1.286731
O	-1.218015	-1.916396	0.521162
O	-2.970422	1.264165	0.573014
O	2.821388	-2.117492	0.696630
O	-0.467470	1.912823	-2.827660
O	3.480850	4.146470	-1.854059
N	-4.074874	-0.698536	0.820614
N	1.008716	-1.512420	-0.534528
N	-0.024982	-1.577871	2.446556
N	2.819974	-0.084036	-0.282705
N	1.144072	0.898143	-1.561643
N	3.155034	2.026162	-1.061699
C	-1.055846	-1.264023	1.699415
C	-2.000943	-0.293765	2.025238
C	-3.066487	0.143934	1.068930
C	-1.815704	0.373824	3.224461
C	-0.744736	0.037904	4.041387
C	0.126863	-0.939608	3.604934
C	-4.239154	-1.991258	1.450443
C	-5.080551	-0.376952	-0.171556
C	2.244402	-1.298504	0.010519
C	2.339443	0.989530	-1.003608
C	0.722227	1.953224	-2.251432
C	2.719896	3.069951	-1.753662
C	1.484980	3.098516	-2.390847
C	-1.277017	0.750973	-2.663933
C	4.747117	4.167289	-1.199414
H	-2.509118	1.148998	3.523278
H	0.613177	-0.759253	-1.119221
H	0.985221	-1.224821	4.199304
H	-4.022685	-2.803284	0.755428
H	-3.605429	-2.098539	2.325618
H	-5.271612	-2.097885	1.783632
H	-4.837374	0.545383	-0.687751
H	-6.059828	-0.267710	0.296184
H	-5.142645	-1.179447	-0.907723
H	3.744032	0.043379	0.108571
H	1.142748	3.955701	-2.951493
H	-0.794120	-0.140802	-3.064022
H	-2.183561	0.941153	-3.231316
H	-1.544738	0.594897	-1.618529
H	5.172370	5.142568	-1.418748
H	5.411920	3.393262	-1.581027
H	4.644689	4.056424	-0.120478
H	-0.584955	0.533814	4.987315

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	1.692494
S1	N9	1.675880
S1	O2	1.462344
O3	C14	1.356528
O4	C16	1.228853
O5	C22	1.214250
O6	C27	1.425506
O6	C24	1.322517
O7	C28	1.425632
O7	C25	1.322128
N8	C21	1.448863
N8	C20	1.447343
N8	C16	1.337259
N9	C22	1.367390
N9	H30	1.032268
N10	C19	1.331269
N10	C14	1.311259
N11	C23	1.379549
N11	C22	1.375571
N11	H38	1.011541
N12	C24	1.329270
N12	C23	1.322372
N13	C25	1.325765
N13	C23	1.320291
C14	C15	1.393115
C15	C16	1.497160
C15	C17	1.384964
C17	C18	1.388230
C17	H29	1.082132
C18	C19	1.380473
C18	H46	1.079924
C19	H31	1.082313
C20	H32	1.090546
C20	H34	1.090116
C20	H33	1.085840
C21	H37	1.090778
C21	H36	1.090733
C21	H35	1.084571
C24	C26	1.383084
C25	C26	1.389906
C26	H39	1.079913
C27	H42	1.090369
C27	H40	1.090194
C27	H41	1.086238
C28	H45	1.089443
C28	H44	1.089362
C28	H43	1.086332

Solvation input


CPCM Dielectric	-0.05264168Eh
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	-1760.68127248	Eh
Nuclear Repulsion	3001.76642428	Eh
Electronic Energy	-4762.44769676	Eh
One Electron Energy	-8381.73266288	Eh
Two Electron Energy	3619.28496611	Eh
Potential Energy	-3515.11635032	Eh
Kinetic Energy	1754.43507784	Eh
Virial Ratio	2.00356023
Dispersion correction	-0.025408342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.01933	13.10310	-0.91623
y	9.01247	-7.42560	1.58686
z	1.21518	0.06007	1.27525
μ [Debye]			5.67446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68127248	Eh
Final Single Point Energy	-1760.70668082
CPCM Dielectric	-0.05264168	Eh
Nuclear Repulsion	3001.76642428	Eh
Dispersion correction	-0.025408342	Eh

Report data

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