nicosulfuron_CONF125_octanol

Title:	nicosulfuron_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428736
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_CONF125_octanol
S	0.070089	-2.807071	-0.072497
O	-0.515119	-3.303088	-1.316449
O	-1.252020	-1.935397	0.541405
O	-2.971136	1.271546	0.631312
O	2.779429	-2.044208	0.782857
O	-0.436875	1.910601	-2.897707
O	3.513352	4.139262	-1.920410
N	-4.066197	-0.701978	0.806272
N	0.978906	-1.459167	-0.476209
N	-0.057795	-1.628463	2.464979
N	2.796570	-0.037335	-0.250464
N	1.145274	0.920414	-1.580797
N	3.156254	2.046073	-1.084548
C	-1.086264	-1.296773	1.723101
C	-2.017388	-0.316148	2.060754
C	-3.071719	0.144930	1.102325
C	-1.818084	0.337346	3.265539
C	-0.750597	-0.021857	4.077314
C	0.107698	-1.006457	3.628186
C	-4.274858	-1.982247	1.444513
C	-5.046771	-0.357650	-0.200281
C	2.213948	-1.244134	0.070595
C	2.333399	1.016589	-1.007788
C	0.742344	1.958237	-2.306934
C	2.741181	3.074366	-1.809821
C	1.516604	3.094307	-2.467627
C	-1.270905	0.774750	-2.690267
C	4.760913	4.160995	-1.233026
H	-2.498054	1.121330	3.572547
H	0.596979	-0.725654	-1.093228
H	0.964793	-1.309452	4.216596
H	-5.309537	-2.053208	1.783601
H	-4.087373	-2.805968	0.753712
H	-3.641187	-2.107545	2.317572
H	-4.749502	0.532914	-0.743937
H	-6.023700	-0.178068	0.252262
H	-5.147198	-1.178956	-0.910765
H	3.715377	0.100018	0.149820
H	1.188074	3.939113	-3.055108
H	-2.166514	0.955189	-3.278811
H	-1.555651	0.674702	-1.641970
H	-0.802953	-0.146152	-3.040449
H	5.199004	5.131017	-1.453166
H	5.430943	3.376879	-1.585827
H	4.630408	4.063548	-0.155165
H	-0.582007	0.462674	5.028084

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	1.698430
S1	N9	1.675045
S1	O2	1.461478
O3	C14	1.353411
O4	C16	1.225248
O5	C22	1.211282
O6	C27	1.424358
O6	C24	1.319788
O7	C28	1.424562
O7	C25	1.320031
N8	C21	1.446802
N8	C20	1.445676
N8	C16	1.339361
N9	C22	1.367685
N9	H30	1.031805
N10	C19	1.329410
N10	C14	1.310782
N11	C22	1.378003
N11	C23	1.377978
N11	H38	1.011583
N12	C24	1.329174
N12	C23	1.322585
N13	C25	1.325026
N13	C23	1.320159
C14	C15	1.393781
C15	C16	1.497596
C15	C17	1.385021
C17	C18	1.388357
C17	H29	1.082240
C18	C19	1.381240
C18	H46	1.080350
C19	H31	1.082887
C20	H33	1.091271
C20	H32	1.091136
C20	H34	1.086034
C21	H36	1.091529
C21	H37	1.090604
C21	H35	1.084912
C24	C26	1.384181
C25	C26	1.390214
C26	H39	1.080168
C27	H41	1.090879
C27	H42	1.090719
C27	H40	1.086765
C28	H45	1.090097
C28	H44	1.090067
C28	H43	1.086889

Solvation input


CPCM Dielectric	-0.04266859Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68385537	Eh
Nuclear Repulsion	2999.36890316	Eh
Electronic Energy	-4760.05275854	Eh
One Electron Energy	-8376.81304296	Eh
Two Electron Energy	3616.76028442	Eh
Potential Energy	-3515.14915486	Eh
Kinetic Energy	1754.46529949	Eh
Virial Ratio	2.00354442
Dispersion correction	-0.025318551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94410	13.11044	-0.83366
y	8.96330	-7.49616	1.46714
z	1.06129	0.08022	1.14151
μ [Debye]			5.17836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68385537	Eh
Final Single Point Energy	-1760.70917393
CPCM Dielectric	-0.04266859	Eh
Nuclear Repulsion	2999.36890316	Eh
Dispersion correction	-0.025318551	Eh

Report data

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