nicosulfuron_CONF124_octanol

Title:	nicosulfuron_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428737
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_CONF124_octanol
S	0.043977	-2.755248	-0.060151
O	-0.536145	-3.284371	-1.293192
O	-1.266722	-1.837531	0.501356
O	-3.262307	1.250129	0.676826
O	2.784080	-2.079165	0.740263
O	-0.401829	2.013195	-2.812059
O	3.670428	4.076754	-1.981766
N	-4.133574	-0.832824	0.770316
N	0.986885	-1.441592	-0.496307
N	-0.066989	-1.445022	2.406065
N	2.841279	-0.065661	-0.279021
N	1.185753	0.957830	-1.553793
N	3.256147	2.001638	-1.127584
C	-1.129591	-1.191047	1.682015
C	-2.126193	-0.281611	2.034490
C	-3.233249	0.100751	1.102268
C	-1.952346	0.390048	3.233239
C	-0.847433	0.112565	4.026944
C	0.071446	-0.810080	3.566263
C	-4.244578	-2.133000	1.393051
C	-5.157217	-0.526797	-0.206307
C	2.230820	-1.259208	0.040795
C	2.395898	1.005762	-1.021903
C	0.799106	2.012519	-2.264363
C	2.858734	3.045473	-1.840387
C	1.612920	3.116045	-2.453791
C	-1.280497	0.922038	-2.556948
C	4.943741	4.044943	-1.343575
H	-2.682266	1.123802	3.550275
H	0.610244	-0.689124	-1.092546
H	0.957162	-1.049144	4.141596
H	-5.267235	-2.281664	1.743727
H	-4.007930	-2.931445	0.688247
H	-3.592798	-2.225562	2.256987
H	-6.087706	-0.215838	0.274049
H	-5.361346	-1.416347	-0.801341
H	-4.833393	0.264576	-0.876038
H	3.774343	0.037454	0.097963
H	1.298610	3.974150	-3.029637
H	-2.188544	1.137932	-3.113941
H	-1.529535	0.848296	-1.497046
H	-0.871503	-0.024835	-2.912322
H	5.415960	4.993336	-1.586360
H	5.563675	3.229990	-1.717687
H	4.850902	3.957717	-0.260946
H	-0.698439	0.612004	4.973264

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	1.695708
S1	N9	1.674813
S1	O2	1.461815
O3	C14	1.353034
O4	C16	1.225934
O5	C22	1.211479
O6	C27	1.423995
O6	C24	1.319930
O7	C28	1.424649
O7	C25	1.319991
N8	C21	1.447512
N8	C20	1.445883
N8	C16	1.338783
N9	C22	1.367156
N9	H30	1.031294
N10	C19	1.329803
N10	C14	1.310677
N11	C22	1.378222
N11	C23	1.377746
N11	H38	1.011612
N12	C24	1.329201
N12	C23	1.322745
N13	C25	1.324997
N13	C23	1.320214
C14	C15	1.394463
C15	C16	1.496934
C15	C17	1.385044
C17	C18	1.388451
C17	H29	1.082446
C18	C19	1.381246
C18	H46	1.080352
C19	H31	1.082891
C20	H32	1.091285
C20	H33	1.090993
C20	H34	1.086172
C21	H35	1.092359
C21	H36	1.089511
C21	H37	1.086127
C24	C26	1.384177
C25	C26	1.390431
C26	H39	1.080154
C27	H41	1.091261
C27	H42	1.090933
C27	H40	1.086923
C28	H44	1.090150
C28	H45	1.090098
C28	H43	1.086915

Solvation input


CPCM Dielectric	-0.04275453Eh
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	-1760.68430181	Eh
Nuclear Repulsion	2992.18951489	Eh
Electronic Energy	-4752.87381669	Eh
One Electron Energy	-8362.28072160	Eh
Two Electron Energy	3609.40690491	Eh
Potential Energy	-3515.14309992	Eh
Kinetic Energy	1754.45879811	Eh
Virial Ratio	2.00354839
Dispersion correction	-0.025217272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.65401	13.00000	-0.65401
y	8.24815	-6.86546	1.38269
z	1.01219	0.11237	1.12456
μ [Debye]			4.82554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68430181	Eh
Final Single Point Energy	-1760.70951908
CPCM Dielectric	-0.04275453	Eh
Nuclear Repulsion	2992.18951489	Eh
Dispersion correction	-0.025217272	Eh

Report data

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