nicosulfuron_CONF132_octanol

Title:	nicosulfuron_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428733
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_CONF132_octanol
S	0.070481	-2.915718	-0.092339
O	-0.560858	-3.334986	-1.341436
O	-1.243886	-2.144484	0.652856
O	-2.318119	1.344775	0.589626
O	2.696016	-1.978353	0.894999
O	-0.565622	1.689509	-3.025128
O	3.141161	4.219676	-1.845952
N	-3.778837	-0.380735	0.734602
N	0.921024	-1.519280	-0.452211
N	-0.091942	-1.992887	2.622809
N	2.627081	0.022108	-0.149552
N	1.001157	0.838452	-1.598049
N	2.884843	2.118902	-0.991361
C	-1.009848	-1.502491	1.824308
C	-1.755147	-0.356117	2.090473
C	-2.653517	0.267354	1.066927
C	-1.493119	0.291351	3.287590
C	-0.542184	-0.227057	4.154794
C	0.140736	-1.366376	3.771404
C	-4.223382	-1.618836	1.334463
C	-4.627255	0.119919	-0.325122
C	2.114421	-1.221191	0.150166
C	2.138107	1.031078	-0.951343
C	0.565348	1.835539	-2.360862
C	2.441263	3.103876	-1.759035
C	1.260507	3.025473	-2.489143
C	-1.295849	0.474094	-2.889835
C	4.349277	4.336745	-1.100715
H	-2.027979	1.197828	3.540548
H	0.522184	-0.811257	-1.089892
H	0.906332	-1.795469	4.405924
H	-4.086049	-2.465193	0.659194
H	-3.705250	-1.826986	2.266513
H	-5.286230	-1.542908	1.567619
H	-4.682249	-0.603138	-1.141838
H	-4.246212	1.057330	-0.716541
H	-5.638963	0.287276	0.048111
H	3.511757	0.225275	0.297034
H	0.909517	3.836337	-3.110557
H	-2.183944	0.593976	-3.504835
H	-1.604690	0.304994	-1.857793
H	-0.729581	-0.383876	-3.254873
H	4.169819	4.269792	-0.027405
H	4.743233	5.322154	-1.335770
H	5.079240	3.580742	-1.390506
H	-0.323678	0.252716	5.097908

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	1.696372
S1	N9	1.674207
S1	O2	1.461033
O3	C14	1.356182
O4	C16	1.225212
O5	C22	1.210918
O6	C27	1.424349
O6	C24	1.319722
O7	C28	1.424299
O7	C25	1.320008
N8	C21	1.446887
N8	C20	1.445803
N8	C16	1.340449
N9	C22	1.369639
N9	H30	1.032960
N10	C19	1.328881
N10	C14	1.311733
N11	C23	1.378399
N11	C22	1.377840
N11	H38	1.011616
N12	C24	1.328908
N12	C23	1.322115
N13	C25	1.325240
N13	C23	1.320067
C14	C15	1.393014
C15	C16	1.497809
C15	C17	1.385988
C17	C18	1.387468
C17	H29	1.082480
C18	C19	1.382539
C18	H46	1.080459
C19	H31	1.082993
C20	H32	1.091407
C20	H34	1.090767
C20	H33	1.086510
C21	H35	1.092182
C21	H37	1.091267
C21	H36	1.084962
C24	C26	1.384068
C25	C26	1.390464
C26	H39	1.080208
C27	H42	1.090883
C27	H41	1.090453
C27	H40	1.086881
C28	H43	1.090267
C28	H45	1.090122
C28	H44	1.086960

Solvation input


CPCM Dielectric	-0.04205888Eh
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	-1760.68223125	Eh
Nuclear Repulsion	3031.72468663	Eh
Electronic Energy	-4792.40691788	Eh
One Electron Energy	-8441.81801922	Eh
Two Electron Energy	3649.41110134	Eh
Potential Energy	-3515.14111249	Eh
Kinetic Energy	1754.45888124	Eh
Virial Ratio	2.00354716
Dispersion correction	-0.026393578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.75673	12.71262	-1.04411
y	10.84565	-9.10179	1.74386
z	0.18857	0.79159	0.98016
μ [Debye]			5.73564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68223125	Eh
Final Single Point Energy	-1760.70862483
CPCM Dielectric	-0.04205888	Eh
Nuclear Repulsion	3031.72468663	Eh
Dispersion correction	-0.026393578	Eh

Report data

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