chlorsulfuron_CONF12_octanol

Title:	chlorsulfuron_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428274
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_CONF12_octanol
Cl	1.266877	-0.166945	2.221277
S	1.683319	-1.183446	-0.837023
O	2.136707	-1.368169	-2.197348
O	1.436971	-2.337840	0.001163
O	0.918593	1.402850	-2.075709
O	-3.455171	-1.813305	1.098544
N	0.235279	-0.367192	-0.829331
N	-1.242385	1.324116	-1.422724
N	-3.460462	1.562340	-0.959475
N	-2.292815	-0.302696	-0.138821
N	-4.580681	-0.054849	0.329463
C	2.803538	-0.071591	-0.034924
C	2.630425	0.327175	1.288872
C	3.901373	0.375366	-0.758115
C	3.557510	1.166779	1.882659
C	4.829955	1.209508	-0.159863
C	0.041246	0.815478	-1.487005
C	4.656503	1.601408	1.157851
C	-2.366729	0.835902	-0.816718
C	-4.546330	1.071774	-0.366089
C	-3.427381	-0.699820	0.410696
C	-5.807190	1.844714	-0.516453
C	-2.253521	-2.571128	1.240083
H	-0.563381	-0.786722	-0.335840
H	4.034114	0.075350	-1.787497
H	3.421396	1.480407	2.908379
H	5.683262	1.553766	-0.727039
H	5.376425	2.254738	1.631670
H	-6.145289	1.799389	-1.553554
H	-6.592863	1.449066	0.121494
H	-5.642640	2.895948	-0.281373
H	-2.523545	-3.440849	1.831867
H	-1.486633	-2.007128	1.771162
H	-1.871792	-2.903338	0.274642
H	-1.366889	2.201257	-1.912836

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	1.724180
S2	C12	1.770445
S2	N7	1.662272
S2	O4	1.447712
S2	O3	1.445741
O5	C17	1.208849
O6	C23	1.427688
O6	C21	1.309105
N7	C17	1.367074
N7	H24	1.028298
N8	C17	1.382228
N8	C19	1.367386
N8	H35	1.012466
N9	C20	1.331117
N9	C19	1.320736
N10	C19	1.327182
N10	C21	1.321710
N11	C20	1.324482
N11	C21	1.323891
C12	C13	1.393348
C12	C14	1.388531
C13	C15	1.384559
C14	C16	1.384183
C14	H25	1.080397
C15	C18	1.386375
C15	H26	1.081199
C16	C18	1.385656
C16	H27	1.080895
C18	H28	1.081495
C20	C22	1.486544
C22	H29	1.091762
C22	H31	1.089694
C22	H30	1.086644
C23	H33	1.090073
C23	H34	1.090026
C23	H32	1.086064

Solvation input


CPCM Dielectric	-0.03574721Eh
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	-1897.74000580	Eh
Nuclear Repulsion	2358.40540762	Eh
Electronic Energy	-4256.14541342	Eh
One Electron Energy	-7292.92464523	Eh
Two Electron Energy	3036.77923182	Eh
Potential Energy	-3789.78876838	Eh
Kinetic Energy	1892.04876259	Eh
Virial Ratio	2.00300798
Dispersion correction	-0.018553537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92019	8.74408	-0.17611
y	4.60731	-2.93850	1.66882
z	-0.72300	2.05920	1.33620
μ [Debye]			5.45237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.7400058	Eh
Final Single Point Energy	-1897.75855933
CPCM Dielectric	-0.03574721	Eh
Nuclear Repulsion	2358.40540762	Eh
Dispersion correction	-0.018553537	Eh

Report data

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