nicosulfuron_CONF116_water

Title:	nicosulfuron_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428721
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_CONF116_water
S	0.069036	-2.833192	-0.081711
O	-0.536493	-3.340188	-1.312938
O	-1.237116	-1.955954	0.541671
O	-2.934817	1.262992	0.578851
O	2.792188	-2.098612	0.725354
O	-0.464340	1.901067	-2.864965
O	3.476088	4.141936	-1.872291
N	-4.059104	-0.689049	0.824814
N	0.982574	-1.498122	-0.513463
N	-0.039822	-1.632190	2.467245
N	2.782834	-0.059461	-0.241533
N	1.123327	0.907286	-1.553376
N	3.129351	2.039473	-1.043866
C	-1.061826	-1.299159	1.716581
C	-1.983555	-0.303712	2.033004
C	-3.042819	0.144020	1.074753
C	-1.777486	0.376322	3.222032
C	-0.712099	0.025533	4.039872
C	0.131524	-0.981666	3.616129
C	-4.234453	-1.983132	1.449508
C	-5.049790	-0.366029	-0.181710
C	2.214284	-1.280005	0.040264
C	2.311692	1.004948	-0.981746
C	0.715966	1.949858	-2.270398
C	2.708866	3.070790	-1.762905
C	1.484815	3.089741	-2.421108
C	-1.281541	0.746708	-2.687659
C	4.732938	4.167083	-1.199498
H	-2.449720	1.173301	3.511693
H	0.587133	-0.745693	-1.099475
H	0.983095	-1.281459	4.213084
H	-3.613978	-2.093583	2.333856
H	-5.271726	-2.088022	1.767764
H	-4.009954	-2.794564	0.756246
H	-4.807837	0.565893	-0.680841
H	-6.038406	-0.274003	0.269625
H	-5.089620	-1.159519	-0.929270
H	3.703688	0.071301	0.156085
H	1.154483	3.936389	-3.004425
H	-0.798257	-0.155064	-3.064077
H	-2.180044	0.929638	-3.269949
H	-1.562789	0.612935	-1.642734
H	5.170193	5.133359	-1.434440
H	5.396040	3.378804	-1.553744
H	4.613664	4.081641	-0.120041
H	-0.535338	0.531963	4.977207

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	1.692390
S1	N9	1.674328
S1	O2	1.462747
O3	C14	1.357394
O4	C16	1.228691
O5	C22	1.213853
O6	C27	1.425412
O6	C24	1.322502
O7	C28	1.425817
O7	C25	1.322100
N8	C21	1.448755
N8	C20	1.447633
N8	C16	1.337650
N9	C22	1.367954
N9	H30	1.032440
N10	C19	1.331343
N10	C14	1.311068
N11	C23	1.379441
N11	C22	1.375640
N11	H38	1.011519
N12	C24	1.329293
N12	C23	1.322312
N13	C25	1.325685
N13	C23	1.320101
C14	C15	1.393062
C15	C16	1.496913
C15	C17	1.385171
C17	C18	1.388152
C17	H29	1.082117
C18	C19	1.380474
C18	H46	1.079960
C19	H31	1.082314
C20	H34	1.090612
C20	H33	1.090057
C20	H32	1.085937
C21	H37	1.090898
C21	H36	1.090657
C21	H35	1.084505
C24	C26	1.383176
C25	C26	1.389925
C26	H39	1.079903
C27	H42	1.090350
C27	H40	1.090159
C27	H41	1.086201
C28	H45	1.089382
C28	H44	1.089302
C28	H43	1.086314

Solvation input


CPCM Dielectric	-0.05216576Eh
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	-1760.68093235	Eh
Nuclear Repulsion	3004.13209840	Eh
Electronic Energy	-4764.81303076	Eh
One Electron Energy	-8386.48427950	Eh
Two Electron Energy	3621.67124874	Eh
Potential Energy	-3515.11818507	Eh
Kinetic Energy	1754.43725272	Eh
Virial Ratio	2.00355879
Dispersion correction	-0.025474257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86766	12.98111	-0.88656
y	9.08381	-7.48304	1.60076
z	1.10368	0.16086	1.26454
μ [Debye]			5.65371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68093235	Eh
Final Single Point Energy	-1760.70640661
CPCM Dielectric	-0.05216576	Eh
Nuclear Repulsion	3004.1320984	Eh
Dispersion correction	-0.025474257	Eh

Report data

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