chlorsulfuron_CONF10_octanol

Title:	chlorsulfuron_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428276
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF10_octanol
Cl	1.169896	-0.056741	2.191081
S	1.715485	-1.220901	-0.795331
O	2.205551	-1.438640	-2.137709
O	1.465349	-2.351832	0.073044
O	0.961320	1.347857	-2.072537
O	-3.461944	-1.873395	1.027388
N	0.254902	-0.428193	-0.847797
N	-1.189750	1.309860	-1.382007
N	-3.383302	1.609425	-0.842962
N	-2.268096	-0.336268	-0.146101
N	-4.534784	-0.032234	0.386545
C	2.798823	-0.064556	-0.001711
C	2.565906	0.404519	1.289531
C	3.927312	0.346519	-0.698712
C	3.458168	1.288084	1.873140
C	4.824705	1.218958	-0.107545
C	0.078800	0.770223	-1.481217
C	4.586779	1.688700	1.174437
C	-2.315016	0.836136	-0.765704
C	-4.472043	1.130235	-0.246058
C	-3.405968	-0.722833	0.405306
C	-5.707178	1.953895	-0.322030
C	-2.289419	-2.686240	1.088600
H	-0.547456	-0.838454	-0.352006
H	4.107543	-0.011058	-1.702378
H	3.273108	1.660875	2.871263
H	5.702899	1.534420	-0.653285
H	5.279736	2.376076	1.640431
H	-6.446337	1.625732	0.404136
H	-5.480774	3.007389	-0.165233
H	-6.144683	1.864030	-1.318837
H	-2.583195	-3.584507	1.623850
H	-1.488953	-2.192923	1.640787
H	-1.941437	-2.963713	0.093574
H	-1.299534	2.205438	-1.841408

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	C13	1.724644
S2	C12	1.772170
S2	N7	1.662661
S2	O4	1.447635
S2	O3	1.445529
O5	C17	1.209199
O6	C23	1.428033
O6	C21	1.309165
N7	C17	1.366907
N7	H24	1.028543
N8	C17	1.382125
N8	C19	1.367650
N8	H35	1.012503
N9	C20	1.330892
N9	C19	1.321052
N10	C19	1.326891
N10	C21	1.322208
N11	C20	1.324937
N11	C21	1.323444
C12	C13	1.393409
C12	C14	1.388625
C13	C15	1.384709
C14	C16	1.384176
C14	H25	1.080597
C15	C18	1.386521
C15	H26	1.081420
C16	C18	1.385909
C16	H27	1.081006
C18	H28	1.081585
C20	C22	1.486521
C22	H31	1.092296
C22	H30	1.088896
C22	H29	1.086906
C23	H33	1.090421
C23	H34	1.090027
C23	H32	1.086131

Solvation input


CPCM Dielectric	-0.03608367Eh
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	-1897.74011793	Eh
Nuclear Repulsion	2363.71968333	Eh
Electronic Energy	-4261.45980126	Eh
One Electron Energy	-7303.56363543	Eh
Two Electron Energy	3042.10383417	Eh
Potential Energy	-3789.78106254	Eh
Kinetic Energy	1892.04094461	Eh
Virial Ratio	2.00301218
Dispersion correction	-0.018684759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77755	8.53941	-0.23814
y	4.50114	-2.80310	1.69804
z	-0.64113	1.93661	1.29548
μ [Debye]			5.46239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.74011793	Eh
Final Single Point Energy	-1897.75880269
CPCM Dielectric	-0.03608367	Eh
Nuclear Repulsion	2363.71968333	Eh
Dispersion correction	-0.018684759	Eh

Report data

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