nicosulfuron_CONF14_octanol

Title:	nicosulfuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428730
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_CONF14_octanol
S	-0.022456	-3.043595	-0.161283
O	-0.734307	-3.443009	-1.373138
O	-1.252973	-2.260968	0.700655
O	-0.497305	1.416470	0.924497
O	2.305022	-1.765092	1.113864
O	-0.801580	1.193376	-3.431126
O	1.990832	4.418074	-1.593862
N	-2.558372	0.542662	0.591929
N	0.837004	-1.679209	-0.617840
N	-0.500642	-2.714774	2.808693
N	2.257785	0.098019	-0.168390
N	0.742721	0.618869	-1.853125
N	2.150559	2.250151	-0.900898
C	-0.917335	-1.817130	1.945346
C	-1.030735	-0.456018	2.215909
C	-1.352034	0.575009	1.176301
C	-0.667078	-0.042201	3.491017
C	-0.240249	-0.978151	4.417511
C	-0.166174	-2.303863	4.024605
C	-3.638339	-0.341377	0.969625
C	-2.885742	1.481449	-0.459360
C	1.827196	-1.161631	0.176515
C	1.684757	1.021778	-1.017541
C	0.170884	1.547482	-2.608626
C	1.580843	3.165017	-1.670485
C	0.553409	2.876661	-2.563041
C	-1.211933	-0.169954	-3.464239
C	3.022573	4.748358	-0.669219
H	-0.719935	1.006061	3.755275
H	0.458820	-1.060995	-1.354794
H	0.175866	-3.066379	4.713595
H	-3.824854	-1.096309	0.204313
H	-3.444145	-0.840510	1.914531
H	-4.551293	0.242319	1.097291
H	-3.659515	2.176266	-0.125880
H	-3.268597	0.949589	-1.332110
H	-2.014642	2.058711	-0.750006
H	2.978803	0.470998	0.434885
H	0.088248	3.635670	-3.174984
H	-2.027156	-0.215740	-4.181435
H	-1.583060	-0.510762	-2.496056
H	-0.408783	-0.827166	-3.799765
H	3.954405	4.232548	-0.901989
H	2.734064	4.521499	0.357329
H	3.173611	5.820188	-0.769305
H	0.041988	-0.686288	5.418904

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	1.693994
S1	N9	1.675907
S1	O2	1.461115
O3	C14	1.363415
O4	C16	1.225571
O5	C22	1.212892
O6	C27	1.424133
O6	C24	1.321962
O7	C28	1.424269
O7	C25	1.320649
N8	C21	1.446963
N8	C20	1.445859
N8	C16	1.340816
N9	C22	1.370900
N9	H30	1.033592
N10	C19	1.326333
N10	C14	1.313303
N11	C23	1.379402
N11	C22	1.375167
N11	H38	1.011396
N12	C24	1.326688
N12	C23	1.322107
N13	C25	1.324319
N13	C23	1.318892
C14	C15	1.392368
C15	C16	1.499011
C15	C17	1.389025
C17	C18	1.384405
C17	H29	1.082349
C18	C19	1.384693
C18	H46	1.080569
C19	H31	1.083111
C20	H34	1.091093
C20	H32	1.091060
C20	H33	1.086136
C21	H35	1.092110
C21	H36	1.091396
C21	H37	1.084676
C24	C26	1.383879
C25	C26	1.391196
C26	H39	1.080252
C27	H41	1.091450
C27	H42	1.090667
C27	H40	1.086764
C28	H43	1.090208
C28	H44	1.090185
C28	H45	1.087037

Solvation input


CPCM Dielectric	-0.03968271Eh
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	-1760.67917462	Eh
Nuclear Repulsion	3135.33720758	Eh
Electronic Energy	-4896.01638220	Eh
One Electron Energy	-8649.28526911	Eh
Two Electron Energy	3753.26888691	Eh
Potential Energy	-3515.14007299	Eh
Kinetic Energy	1754.46089837	Eh
Virial Ratio	2.00354427
Dispersion correction	-0.030724145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34392	10.07451	-1.26941
y	15.93997	-13.46515	2.47482
z	-1.18485	1.72128	0.53642
μ [Debye]			7.20002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67917462	Eh
Final Single Point Energy	-1760.70989876
CPCM Dielectric	-0.03968271	Eh
Nuclear Repulsion	3135.33720758	Eh
Dispersion correction	-0.030724145	Eh

Report data

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