nicosulfuron_CONF114_octanol

Title:	nicosulfuron_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428744
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_CONF114_octanol
S	0.107850	-2.355888	0.107492
O	-0.664889	-2.727684	-1.077825
O	-0.921460	-1.380620	1.045880
O	-2.353620	0.800143	3.660150
O	2.381440	-1.129428	1.396304
O	0.293960	1.518001	-3.906832
O	4.000868	4.035943	-2.699056
N	-2.922476	0.858551	1.469024
N	1.011658	-1.041301	-0.401190
N	-1.729107	-3.347272	1.870983
N	2.743075	0.486836	-0.139820
N	1.487877	0.978310	-2.035739
N	3.371915	2.255718	-1.417580
C	-1.783830	-2.037532	1.851480
C	-2.669047	-1.272307	2.610740
C	-2.635231	0.224297	2.616694
C	-3.499745	-1.966639	3.473817
C	-3.456812	-3.354495	3.507285
C	-2.556293	-4.000286	2.682849
C	-3.430829	0.219163	0.276958
C	-2.767129	2.292964	1.365087
C	2.058706	-0.598842	0.353421
C	2.513269	1.266527	-1.252045
C	1.304682	1.762934	-3.092693
C	3.177260	3.028951	-2.475575
C	2.135544	2.833435	-3.375871
C	-0.575937	0.427705	-3.623188
C	5.078529	4.258632	-1.794007
H	-4.192733	-1.426213	4.105998
H	0.749896	-0.516766	-1.245111
H	-2.489011	-5.080944	2.669298
H	-2.686124	0.201215	-0.521176
H	-3.759825	-0.798155	0.468249
H	-4.297595	0.773842	-0.085625
H	-2.264730	2.693865	2.239605
H	-3.737013	2.784858	1.264561
H	-2.170766	2.535942	0.483339
H	3.526221	0.779025	0.429979
H	1.984782	3.471229	-4.234529
H	-0.048649	-0.527384	-3.624334
H	-1.311794	0.421667	-4.422794
H	-1.095878	0.561897	-2.672909
H	5.765471	3.412458	-1.768058
H	4.723319	4.463212	-0.783946
H	5.602383	5.132528	-2.172465
H	-4.108649	-3.919517	4.157716

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	1.700353
S1	N9	1.674445
S1	O2	1.462988
O3	C14	1.350632
O4	C16	1.224624
O5	C22	1.213789
O6	C27	1.423348
O6	C24	1.320747
O7	C28	1.424801
O7	C25	1.319965
N8	C21	1.446539
N8	C20	1.445082
N8	C16	1.342361
N9	C22	1.364374
N9	H30	1.027550
N10	C19	1.330335
N10	C14	1.311028
N11	C23	1.377597
N11	C22	1.374898
N11	H38	1.011614
N12	C24	1.329040
N12	C23	1.322374
N13	C25	1.324814
N13	C23	1.320293
C14	C15	1.394867
C15	C16	1.496998
C15	C17	1.384579
C17	C18	1.388923
C17	H29	1.082564
C18	C19	1.381186
C18	H46	1.080371
C19	H31	1.082835
C20	H32	1.091753
C20	H34	1.091063
C20	H33	1.086171
C21	H36	1.092126
C21	H37	1.091864
C21	H35	1.085315
C24	C26	1.384375
C25	C26	1.390659
C26	H39	1.080187
C27	H42	1.091502
C27	H40	1.090976
C27	H41	1.086688
C28	H43	1.090217
C28	H44	1.090069
C28	H45	1.086898

Solvation input


CPCM Dielectric	-0.04502178Eh
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	-1760.68635215	Eh
Nuclear Repulsion	2920.64762872	Eh
Electronic Energy	-4681.33398087	Eh
One Electron Energy	-8218.75615241	Eh
Two Electron Energy	3537.42217154	Eh
Potential Energy	-3515.13781622	Eh
Kinetic Energy	1754.45146407	Eh
Virial Ratio	2.00355375
Dispersion correction	-0.023325155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.45509	8.67455	-0.78053
y	14.24203	-12.68025	1.56178
z	-5.42046	3.37276	-2.04769
μ [Debye]			6.83996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68635215	Eh
Final Single Point Energy	-1760.7096773
CPCM Dielectric	-0.04502178	Eh
Nuclear Repulsion	2920.64762872	Eh
Dispersion correction	-0.023325155	Eh

Report data

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