nicosulfuron_CONF15_octanol

Title:	nicosulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428728
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_CONF15_octanol
S	-0.015762	-3.034672	-0.161405
O	-0.721646	-3.440406	-1.375644
O	-1.251597	-2.254113	0.692105
O	-0.461577	1.404182	0.957891
O	2.299260	-1.750041	1.120187
O	-0.788456	1.192742	-3.444610
O	2.004661	4.420625	-1.612629
N	-2.533789	0.568642	0.596131
N	0.841013	-1.671410	-0.619153
N	-0.539025	-2.735734	2.808549
N	2.262949	0.105508	-0.172622
N	0.751654	0.622906	-1.861219
N	2.160663	2.255204	-0.913017
C	-0.933266	-1.826204	1.947493
C	-1.042244	-0.467208	2.229728
C	-1.334099	0.576725	1.194063
C	-0.701754	-0.069608	3.516231
C	-0.300707	-1.018517	4.441300
C	-0.226469	-2.340378	4.035725
C	-3.629635	-0.305687	0.950064
C	-2.835346	1.521168	-0.450949
C	1.828491	-1.151311	0.176147
C	1.693581	1.027057	-1.026044
C	0.182748	1.549311	-2.621651
C	1.593105	3.168066	-1.686204
C	0.566524	2.878286	-2.579551
C	-1.199571	-0.170891	-3.473544
C	3.036627	4.751747	-0.688010
H	-0.752021	0.975994	3.791334
H	0.465175	-1.057222	-1.360141
H	0.095271	-3.112290	4.724108
H	-3.815174	-1.049759	0.173988
H	-3.453915	-0.817416	1.891738
H	-4.536848	0.288126	1.071680
H	-1.955447	2.096219	-0.718295
H	-3.611533	2.216559	-0.124002
H	-3.205119	1.001409	-1.336745
H	2.980193	0.479199	0.435007
H	0.103043	3.635405	-3.194883
H	-0.396109	-0.829706	-3.805356
H	-2.013617	-0.218539	-4.192007
H	-1.572639	-0.507930	-2.504713
H	3.966971	4.232003	-0.917308
H	2.746102	4.529995	0.338852
H	3.190547	5.822478	-0.792882
H	-0.037894	-0.739709	5.451643

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	1.692643
S1	N9	1.673941
S1	O2	1.461940
O3	C14	1.363979
O4	C16	1.225462
O5	C22	1.212977
O6	C27	1.424552
O6	C24	1.321983
O7	C28	1.424611
O7	C25	1.320491
N8	C21	1.447280
N8	C20	1.445890
N8	C16	1.340464
N9	C22	1.370444
N9	H30	1.033220
N10	C19	1.326634
N10	C14	1.313045
N11	C23	1.379044
N11	C22	1.374768
N11	H38	1.011581
N12	C24	1.326702
N12	C23	1.322150
N13	C25	1.324106
N13	C23	1.318820
C14	C15	1.392265
C15	C16	1.499192
C15	C17	1.388924
C17	C18	1.384565
C17	H29	1.082355
C18	C19	1.384673
C18	H46	1.080554
C19	H31	1.083160
C20	H34	1.091073
C20	H32	1.091037
C20	H33	1.086045
C21	H36	1.092213
C21	H37	1.091566
C21	H35	1.084610
C24	C26	1.383919
C25	C26	1.391370
C26	H39	1.080128
C27	H42	1.091517
C27	H40	1.090728
C27	H41	1.086798
C28	H43	1.090069
C28	H44	1.089965
C28	H45	1.086809

Solvation input


CPCM Dielectric	-0.04004926Eh
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	-1760.67945089	Eh
Nuclear Repulsion	3133.15935856	Eh
Electronic Energy	-4893.83880945	Eh
One Electron Energy	-8644.92904536	Eh
Two Electron Energy	3751.09023591	Eh
Potential Energy	-3515.14306868	Eh
Kinetic Energy	1754.46361779	Eh
Virial Ratio	2.00354287
Dispersion correction	-0.030665024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30773	10.01382	-1.29391
y	16.03435	-13.52812	2.50622
z	-1.23988	1.75248	0.51260
μ [Debye]			7.28664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67945089	Eh
Final Single Point Energy	-1760.71011591
CPCM Dielectric	-0.04004926	Eh
Nuclear Repulsion	3133.15935856	Eh
Dispersion correction	-0.030665024	Eh

Report data

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