nicosulfuron_CONF123_octanol

Title:	nicosulfuron_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428738
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_CONF123_octanol
S	0.064026	-2.827469	-0.051613
O	-0.529033	-3.263903	-1.313869
O	-1.270673	-2.040060	0.633750
O	-2.745540	1.300048	0.664143
O	2.712712	-1.959272	0.911434
O	-0.454709	1.810127	-2.998613
O	3.452924	4.115288	-2.029225
N	-3.973799	-0.600646	0.761059
N	0.929288	-1.436463	-0.399134
N	-0.116171	-1.802020	2.593158
N	2.709051	0.030092	-0.155928
N	1.092809	0.903788	-1.583365
N	3.079613	2.071206	-1.084946
C	-1.094882	-1.404442	1.816362
C	-1.964107	-0.357057	2.115757
C	-2.940189	0.176240	1.113134
C	-1.757164	0.294985	3.320601
C	-0.741962	-0.128970	4.166868
C	0.058259	-1.177255	3.753475
C	-4.271808	-1.888389	1.346899
C	-4.867824	-0.193518	-0.301075
C	2.147067	-1.184622	0.172105
C	2.261897	1.039895	-0.980263
C	0.704916	1.898892	-2.374706
C	2.681700	3.054648	-1.878921
C	1.476955	3.030477	-2.572502
C	-1.287008	0.679640	-2.758032
C	4.691198	4.173401	-1.327982
H	-2.386627	1.131041	3.597333
H	0.548251	-0.724717	-1.042074
H	0.874850	-1.530832	4.370784
H	-4.035107	-2.705814	0.663685
H	-3.734618	-2.043234	2.278614
H	-5.336834	-1.938975	1.577154
H	-4.576343	0.771168	-0.702941
H	-5.891616	-0.120075	0.069711
H	-4.850762	-0.927377	-1.109553
H	3.615049	0.194580	0.262868
H	1.163028	3.839339	-3.215969
H	-2.172873	0.830855	-3.369311
H	-1.589364	0.622295	-1.711405
H	-0.808768	-0.252830	-3.061699
H	5.145137	5.118602	-1.614377
H	5.355551	3.356676	-1.610677
H	4.544616	4.159487	-0.247737
H	-0.565965	0.355189	5.116595

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	1.694449
S1	N9	1.674618
S1	O2	1.461329
O3	C14	1.354062
O4	C16	1.225735
O5	C22	1.211051
O6	C27	1.424290
O6	C24	1.319799
O7	C28	1.424234
O7	C25	1.319975
N8	C21	1.446777
N8	C20	1.445787
N8	C16	1.340096
N9	C22	1.368475
N9	H30	1.032058
N10	C19	1.329320
N10	C14	1.311242
N11	C23	1.378106
N11	C22	1.378028
N11	H38	1.011572
N12	C24	1.329253
N12	C23	1.322507
N13	C25	1.325100
N13	C23	1.320311
C14	C15	1.393630
C15	C16	1.497463
C15	C17	1.385508
C17	C18	1.387999
C17	H29	1.082494
C18	C19	1.382081
C18	H46	1.080447
C19	H31	1.083009
C20	H32	1.091326
C20	H34	1.090806
C20	H33	1.086574
C21	H37	1.092006
C21	H36	1.091341
C21	H35	1.084932
C24	C26	1.384071
C25	C26	1.390341
C26	H39	1.080212
C27	H42	1.091067
C27	H41	1.090933
C27	H40	1.086869
C28	H45	1.090234
C28	H44	1.090101
C28	H43	1.086963

Solvation input


CPCM Dielectric	-0.04193653Eh
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	-1760.68305234	Eh
Nuclear Repulsion	3006.26789969	Eh
Electronic Energy	-4766.95095203	Eh
One Electron Energy	-8390.70214814	Eh
Two Electron Energy	3623.75119611	Eh
Potential Energy	-3515.14272234	Eh
Kinetic Energy	1754.45966999	Eh
Virial Ratio	2.00354718
Dispersion correction	-0.025592770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72075	12.82415	-0.89660
y	9.43916	-7.93724	1.50192
z	0.10544	0.86046	0.96590
μ [Debye]			5.07890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68305234	Eh
Final Single Point Energy	-1760.70864511
CPCM Dielectric	-0.04193653	Eh
Nuclear Repulsion	3006.26789969	Eh
Dispersion correction	-0.025592770	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License