imazosulfuron_CONF187_octanol

Title:	imazosulfuron_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427220
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF187_octanol
Cl	0.709610	0.609318	-2.618491
S	1.466211	1.586116	0.575757
O	2.186252	1.766440	1.816588
O	1.096430	2.730537	-0.227827
O	0.915103	-0.999606	1.845541
O	-5.659239	-1.883063	0.390061
O	-3.767411	2.165884	-0.865223
N	3.410390	-0.328920	-0.046184
N	2.813394	-0.914001	-2.126644
N	0.012940	0.831037	0.858358
N	-1.295273	-1.015535	1.370391
N	-3.475429	-1.448064	0.889303
N	-2.520650	0.609162	0.246305
C	2.328968	0.453734	-0.405407
C	3.670370	-1.137972	-1.131553
C	2.010418	0.036448	-1.684025
C	4.153777	-0.392089	1.093734
C	4.735458	-2.047343	-1.075024
C	5.188016	-1.270475	1.154473
C	5.488093	-2.109785	0.061605
C	-0.053484	-0.428209	1.392612
C	-2.479076	-0.587336	0.807317
C	-4.624247	-1.065507	0.349410
C	-3.678689	0.981397	-0.290501
C	-4.798231	0.167577	-0.269570
C	-5.503510	-3.163669	0.995751
C	-2.616029	3.004656	-0.902840
H	3.890881	0.266513	1.902845
H	4.928807	-2.671752	-1.935176
H	-0.843851	1.219726	0.437557
H	5.775119	-1.312762	2.059669
H	6.315838	-2.801710	0.128574
H	-1.326045	-1.941235	1.777867
H	-5.738975	0.467856	-0.707260
H	-6.470770	-3.650470	0.902729
H	-5.242347	-3.083239	2.051004
H	-4.750195	-3.762805	0.483935
H	-2.272683	3.267179	0.098460
H	-2.928805	3.910712	-1.414822
H	-1.801663	2.547973	-1.466991

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.701032
S2	C14	1.728965
S2	N10	1.661928
S2	O4	1.446439
S2	O3	1.445904
O5	C21	1.212353
O6	C26	1.425154
O6	C23	1.319568
O7	C27	1.425003
O7	C24	1.319540
N8	C14	1.382412
N8	C15	1.378470
N8	C17	1.362361
N9	C15	1.332208
N9	C16	1.320619
N10	C21	1.369504
N10	H30	1.030652
N11	C22	1.379056
N11	C21	1.373858
N11	H33	1.011881
N12	C23	1.325752
N12	C22	1.319202
N13	C24	1.329577
N13	C22	1.322146
C14	C16	1.382196
C15	C18	1.401629
C17	C19	1.358272
C17	H28	1.075886
C18	C20	1.364655
C18	H29	1.080339
C19	C20	1.410265
C19	H31	1.079749
C20	H32	1.080929
C23	C25	1.390648
C24	C25	1.384238
C25	H34	1.080157
C26	H37	1.090139
C26	H36	1.090061
C26	H35	1.086840
C27	H40	1.090879
C27	H38	1.090599
C27	H39	1.086688

Solvation input


CPCM Dielectric	-0.03419970Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52796863	Eh
Nuclear Repulsion	2967.33426905	Eh
Electronic Energy	-5071.86223768	Eh
One Electron Energy	-8788.99536330	Eh
Two Electron Energy	3717.13312562	Eh
Potential Energy	-4202.59947557	Eh
Kinetic Energy	2098.07150694	Eh
Virial Ratio	2.00307733
Dispersion correction	-0.022389676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13651	10.39184	-0.74467
y	-7.97202	6.09313	-1.87890
z	7.72769	-7.17953	0.54816
μ [Debye]			5.32279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52796863	Eh
Final Single Point Energy	-2104.55035831
CPCM Dielectric	-0.0341997	Eh
Nuclear Repulsion	2967.33426905	Eh
Dispersion correction	-0.022389676	Eh

Report data

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