nicosulfuron_CONF117_octanol

Title:	nicosulfuron_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428741
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_CONF117_octanol
S	0.033460	-2.774735	-0.096064
O	-0.569405	-3.294468	-1.322042
O	-1.262616	-1.848615	0.487214
O	-3.253418	1.221408	0.647113
O	2.769665	-2.101854	0.713497
O	-0.414020	2.035279	-2.800288
O	3.622535	4.119134	-1.856289
N	-4.131939	-0.854566	0.835571
N	0.985332	-1.471276	-0.545462
N	-0.028381	-1.446584	2.368198
N	2.823903	-0.079687	-0.287259
N	1.172021	0.956117	-1.558961
N	3.221143	2.015247	-1.069578
C	-1.101395	-1.193349	1.659625
C	-2.087427	-0.275486	2.020193
C	-3.217945	0.085961	1.107608
C	-1.885825	0.413850	3.204188
C	-0.767011	0.140680	3.980226
C	0.135110	-0.797263	3.517394
C	-4.204753	-2.147013	1.480095
C	-5.180681	-0.590067	-0.126236
C	2.219717	-1.280786	0.012967
C	2.372901	1.005645	-1.006343
C	0.780146	2.029793	-2.238103
C	2.820566	3.075385	-1.755785
C	1.580670	3.150346	-2.380019
C	-1.277929	0.919875	-2.607362
C	4.895894	4.073130	-1.218962
H	-2.605611	1.155881	3.525283
H	0.608469	-0.718233	-1.140074
H	1.028129	-1.036781	4.081206
H	-3.943072	-2.951305	0.790718
H	-3.554505	-2.204821	2.348377
H	-5.223756	-2.319093	1.830176
H	-4.915420	0.241380	-0.772459
H	-6.124748	-0.356734	0.371317
H	-5.331890	-1.473493	-0.747243
H	3.750085	0.027765	0.105329
H	1.261261	4.022209	-2.931967
H	-0.853939	0.000341	-3.013264
H	-2.187857	1.154215	-3.153550
H	-1.528488	0.783238	-1.554129
H	4.803519	3.953880	-0.139319
H	5.365271	5.029647	-1.433778
H	5.518323	3.271423	-1.616812
H	-0.595997	0.653194	4.915805

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	1.696386
S1	N9	1.675418
S1	O2	1.461708
O3	C14	1.352743
O4	C16	1.225787
O5	C22	1.211337
O6	C27	1.423968
O6	C24	1.319892
O7	C28	1.424691
O7	C25	1.320101
N8	C21	1.447374
N8	C20	1.446075
N8	C16	1.339395
N9	C22	1.368150
N9	H30	1.030855
N10	C19	1.330037
N10	C14	1.310558
N11	C23	1.377835
N11	C22	1.377612
N11	H38	1.011674
N12	C24	1.329504
N12	C23	1.322858
N13	C25	1.324853
N13	C23	1.320155
C14	C15	1.394540
C15	C16	1.497173
C15	C17	1.384800
C17	C18	1.388741
C17	H29	1.082499
C18	C19	1.381221
C18	H46	1.080382
C19	H31	1.082929
C20	H32	1.091148
C20	H34	1.091117
C20	H33	1.086314
C21	H36	1.092367
C21	H37	1.090392
C21	H35	1.085943
C24	C26	1.384420
C25	C26	1.390190
C26	H39	1.080192
C27	H42	1.091215
C27	H40	1.090902
C27	H41	1.086833
C28	H45	1.090154
C28	H43	1.090130
C28	H44	1.086916

Solvation input


CPCM Dielectric	-0.04253042Eh
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	-1760.68416248	Eh
Nuclear Repulsion	2995.61413832	Eh
Electronic Energy	-4756.29830080	Eh
One Electron Energy	-8369.16973706	Eh
Two Electron Energy	3612.87143626	Eh
Potential Energy	-3515.13678181	Eh
Kinetic Energy	1754.45261933	Eh
Virial Ratio	2.00355184
Dispersion correction	-0.025248151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.52531	12.92769	-0.59762
y	8.17958	-6.79153	1.38805
z	1.45768	-0.26775	1.18993
μ [Debye]			4.88909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68416248	Eh
Final Single Point Energy	-1760.70941063
CPCM Dielectric	-0.04253042	Eh
Nuclear Repulsion	2995.61413832	Eh
Dispersion correction	-0.025248151	Eh

Report data

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