cinosulfuron_CONF152_octanol

Title:	cinosulfuron_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426805
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF152_octanol
S	-2.080855	-1.327723	-0.137139
O	-2.041312	1.509807	-0.952499
O	-2.476494	-2.551560	0.529672
O	-1.929633	-1.329557	-1.578193
O	0.454857	3.082172	-1.933741
O	-1.098784	-0.727109	2.613570
O	3.098999	-1.505088	-1.982831
O	5.532906	-0.271339	1.585873
N	-0.570293	-0.864877	0.409259
N	1.072238	-0.536915	2.022485
N	3.335358	-0.417202	1.816450
N	2.021793	-0.987220	-0.048829
N	4.358195	-0.895056	-0.257690
C	-3.164422	-0.045138	0.393443
C	-3.048835	1.257211	-0.116500
C	-4.172495	-0.380684	1.288033
C	-3.984932	2.206693	0.291980
C	-1.966719	2.795252	-1.564418
C	-5.094111	0.571516	1.682150
C	-4.992667	1.858776	1.177070
C	-0.798275	2.849656	-2.523000
C	-0.269684	-0.727965	1.733780
C	2.178917	-0.653158	1.230207
C	1.003390	1.985767	-1.245460
C	3.145885	-1.120524	-0.732976
C	4.386634	-0.537856	1.013685
C	1.838654	-1.852663	-2.559077
C	6.728030	-0.352979	0.808920
H	-4.240404	-1.387013	1.675608
H	-3.940309	3.223450	-0.071016
H	0.209882	-0.942412	-0.253695
H	-1.863455	3.579230	-0.807103
H	-2.884511	2.985834	-2.130051
H	-5.880353	0.309409	2.375869
H	-5.707269	2.614462	1.475690
H	-0.788826	1.945334	-3.147468
H	-0.980318	3.695725	-3.189134
H	1.263678	-0.333395	2.995725
H	2.055005	2.206523	-1.059199
H	0.518613	1.804368	-0.282064
H	0.946444	1.068707	-1.841735
H	1.185077	-0.984849	-2.650295
H	1.338450	-2.636154	-1.990430
H	2.065002	-2.223257	-3.554651
H	6.704617	0.336499	-0.034344
H	6.899186	-1.365582	0.445152
H	7.532380	-0.070972	1.482563

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	C14	1.760869
S1	N9	1.671698
S1	O4	1.448968
S1	O3	1.448773
O2	C18	1.425615
O2	C15	1.333342
O5	C24	1.405960
O5	C21	1.404147
O6	C22	1.208899
O7	C27	1.428754
O7	C25	1.308520
O8	C28	1.427810
O8	C26	1.308576
N9	C22	1.365088
N9	H31	1.026739
N10	C22	1.385859
N10	C23	1.366000
N10	H38	1.012554
N11	C26	1.328221
N11	C23	1.317844
N12	C23	1.331247
N12	C25	1.322653
N13	C25	1.321525
N13	C26	1.320907
C14	C15	1.403394
C14	C16	1.388918
C15	C17	1.394507
C16	C19	1.382530
C16	H29	1.080520
C17	C20	1.385626
C17	H30	1.080533
C18	C21	1.512316
C18	H32	1.094902
C18	H33	1.094808
C19	C20	1.386519
C19	H34	1.080797
C20	H35	1.082077
C21	H36	1.099021
C21	H37	1.092111
C24	H41	1.095347
C24	H40	1.093639
C24	H39	1.090560
C27	H42	1.090222
C27	H43	1.089689
C27	H44	1.086159
C28	H45	1.089506
C28	H46	1.089489
C28	H47	1.086417

Solvation input


CPCM Dielectric	-0.04587336Eh
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	-1781.75109465	Eh
Nuclear Repulsion	3073.39077736	Eh
Electronic Energy	-4855.14187202	Eh
One Electron Energy	-8553.28409937	Eh
Two Electron Energy	3698.14222735	Eh
Potential Energy	-3557.04889655	Eh
Kinetic Energy	1775.29780190	Eh
Virial Ratio	2.00363505
Dispersion correction	-0.027356247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99894	-3.23067	0.76827
y	13.60543	-11.56393	2.04150
z	-10.91455	10.04168	-0.87287
μ [Debye]			5.97180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75109465	Eh
Final Single Point Energy	-1781.7784509
CPCM Dielectric	-0.04587336	Eh
Nuclear Repulsion	3073.39077736	Eh
Dispersion correction	-0.027356247	Eh

Report data

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