halosulfuron_CONF2_octanol

Title:	halosulfuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426675
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF2_octanol
Cl	4.291550	2.337665	0.633067
S	1.026985	-1.607231	-1.525581
O	1.466494	-2.980699	-1.586333
O	0.659428	-0.911902	-2.736971
O	1.798359	2.905775	-0.972801
O	0.138400	1.411103	-0.984104
O	0.732796	-2.413976	1.274228
O	-5.097055	0.603272	2.967097
O	-3.892640	0.801028	-1.509570
N	3.426111	-1.187971	-0.221501
N	-0.280275	-1.478416	-0.529734
N	4.215769	-0.245429	0.268251
N	-1.304219	-1.479800	1.551397
N	-3.202911	-0.450804	2.255282
N	-2.590140	-0.343750	-0.019562
C	2.286292	-0.669948	-0.707210
C	2.343085	0.707072	-0.532456
C	3.586194	0.890335	0.086456
C	3.898307	-2.563106	-0.160374
C	1.303949	1.691900	-0.857234
C	-0.218400	-1.836046	0.794323
C	-2.414221	-0.722930	1.234074
C	-4.270026	0.288629	1.987941
C	-3.665284	0.396603	-0.275227
C	0.873095	3.966261	-1.225316
C	-4.565606	0.757731	0.713433
C	-4.811049	0.141984	4.284954
C	-2.975335	0.444364	-2.542092
H	-1.067665	-0.880070	-0.823655
H	4.842936	-2.539420	0.371592
H	3.194692	-3.185349	0.382464
H	4.060152	-2.961839	-1.157180
H	-1.232750	-1.742977	2.525873
H	0.140662	4.054125	-0.422973
H	1.468107	4.873626	-1.270601
H	0.357322	3.824499	-2.174780
H	-5.438169	1.360002	0.506674
H	-3.857273	0.524526	4.648631
H	-4.805663	-0.946689	4.339670
H	-5.612376	0.527499	4.909849
H	-3.395748	0.849783	-3.458659
H	-2.882093	-0.637232	-2.646688
H	-1.994556	0.889101	-2.376621

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	C18	1.700316
S2	C16	1.770335
S2	N11	1.648403
S2	O4	1.444315
S2	O3	1.443355
O5	C25	1.429863
O5	C20	1.315785
O6	C20	1.205590
O7	C21	1.212058
O8	C27	1.425248
O8	C23	1.319744
O9	C28	1.426450
O9	C24	1.318656
N10	C19	1.455233
N10	C16	1.342925
N10	N12	1.323557
N11	C21	1.372900
N11	H29	1.031693
N12	C18	1.311249
N13	C22	1.380453
N13	C21	1.370794
N13	H33	1.011916
N14	C23	1.325506
N14	C22	1.318693
N15	C24	1.330196
N15	C22	1.321487
C16	C17	1.389226
C17	C20	1.468050
C17	C18	1.400699
C19	H32	1.085727
C19	H31	1.084866
C19	H30	1.084377
C23	C26	1.389890
C24	C26	1.385078
C25	H34	1.089923
C25	H36	1.089771
C25	H35	1.086002
C26	H37	1.080206
C27	H38	1.090086
C27	H39	1.090060
C27	H40	1.086849
C28	H42	1.090635
C28	H43	1.089541
C28	H41	1.086833

Solvation input


CPCM Dielectric	-0.03305477Eh
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	-2218.08560092	Eh
Nuclear Repulsion	3263.11166127	Eh
Electronic Energy	-5481.19726219	Eh
One Electron Energy	-9537.32640636	Eh
Two Electron Energy	4056.12914417	Eh
Potential Energy	-4429.32901315	Eh
Kinetic Energy	2211.24341222	Eh
Virial Ratio	2.00309427
Dispersion correction	-0.025153308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.11948	19.41631	-1.70318
y	0.77111	0.63128	1.40239
z	2.30438	-1.16450	1.13988
μ [Debye]			6.31208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08560092	Eh
Final Single Point Energy	-2218.11075423
CPCM Dielectric	-0.03305477	Eh
Nuclear Repulsion	3263.11166127	Eh
Dispersion correction	-0.025153308	Eh

Report data

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