cinosulfuron_CONF156_octanol

Title:	cinosulfuron_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426804
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_CONF156_octanol
S	-2.062204	-1.309114	-0.152161
O	-2.093223	1.537643	-0.916689
O	-2.411967	-2.549122	0.511957
O	-1.930379	-1.297522	-1.595653
O	0.373587	3.144277	-1.904995
O	-1.065662	-0.628493	2.580316
O	3.100703	-1.553276	-2.010642
O	5.565115	-0.344153	1.545645
N	-0.558734	-0.807941	0.375138
N	1.096508	-0.424567	1.963678
N	3.362547	-0.386183	1.763134
N	2.035404	-0.946153	-0.096009
N	4.375470	-0.962710	-0.290722
C	-3.176977	-0.065757	0.400698
C	-3.092004	1.249125	-0.082778
C	-4.177117	-0.442613	1.287330
C	-4.045799	2.170093	0.348719
C	-2.041662	2.835193	-1.504184
C	-5.119783	0.480359	1.701065
C	-5.045059	1.781112	1.226552
C	-0.887553	2.917419	-2.478011
C	-0.245655	-0.639111	1.693190
C	2.200763	-0.592839	1.176764
C	0.941566	2.040162	-1.245596
C	3.156607	-1.143635	-0.769299
C	4.412231	-0.573677	0.970718
C	1.830062	-1.857058	-2.588648
C	6.763510	-0.523365	0.790631
H	-4.223855	-1.458152	1.653869
H	-4.021065	3.195683	0.008835
H	0.212877	-0.882462	-0.296445
H	-1.937653	3.604889	-0.732767
H	-2.968110	3.026131	-2.054970
H	-5.900470	0.185053	2.387786
H	-5.774628	2.514515	1.543845
H	-0.884311	2.026180	-3.120662
H	-1.084637	3.775269	-3.123933
H	1.291050	-0.203147	2.932518
H	0.490816	1.854118	-0.266726
H	0.861051	1.127006	-1.845181
H	1.999797	2.255289	-1.095230
H	2.046096	-2.256361	-3.575414
H	1.215102	-0.963632	-2.699515
H	1.293874	-2.608312	-2.009190
H	6.881210	-1.557818	0.468924
H	7.573771	-0.261825	1.465542
H	6.791726	0.132398	-0.079081

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	1.759065
S1	N9	1.670222
S1	O4	1.449545
S1	O3	1.449485
O2	C18	1.425288
O2	C15	1.332747
O5	C24	1.405872
O5	C21	1.403669
O6	C22	1.208105
O7	C27	1.428602
O7	C25	1.308382
O8	C28	1.427695
O8	C26	1.308573
N9	C22	1.365204
N9	H31	1.025651
N10	C22	1.385855
N10	C23	1.366356
N10	H38	1.012682
N11	C26	1.328501
N11	C23	1.317679
N12	C23	1.331212
N12	C25	1.322654
N13	C25	1.321891
N13	C26	1.320579
C14	C15	1.403526
C14	C16	1.388674
C15	C17	1.394309
C16	C19	1.382633
C16	H29	1.080673
C17	C20	1.385791
C17	H30	1.080726
C18	C21	1.512305
C18	H32	1.094684
C18	H33	1.094591
C19	C20	1.386616
C19	H34	1.080862
C20	H35	1.082047
C21	H36	1.098780
C21	H37	1.091771
C24	H40	1.095371
C24	H39	1.093606
C24	H41	1.090295
C27	H43	1.090265
C27	H44	1.089794
C27	H42	1.086196
C28	H45	1.089698
C28	H47	1.089596
C28	H46	1.086476

Solvation input


CPCM Dielectric	-0.04569884Eh
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	-1781.75101036	Eh
Nuclear Repulsion	3071.29522271	Eh
Electronic Energy	-4853.04623306	Eh
One Electron Energy	-8549.12629017	Eh
Two Electron Energy	3696.08005710	Eh
Potential Energy	-3557.05448508	Eh
Kinetic Energy	1775.30347473	Eh
Virial Ratio	2.00363179
Dispersion correction	-0.027309614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.57221	-2.88597	0.68624
y	13.23179	-11.25087	1.98092
z	-10.62396	9.78630	-0.83766
μ [Debye]			5.73829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75101036	Eh
Final Single Point Energy	-1781.77831997
CPCM Dielectric	-0.04569884	Eh
Nuclear Repulsion	3071.29522271	Eh
Dispersion correction	-0.027309614	Eh

Report data

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