chlorsulfuron_CONF14_water

Title:	chlorsulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428257
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_CONF14_water
Cl	1.267784	2.216762	1.088968
S	1.717502	0.476627	-1.608877
O	1.341483	1.809723	-2.032102
O	2.190500	-0.470985	-2.595205
O	1.318896	-2.025200	-0.114607
O	-5.315126	-1.763450	1.275643
N	0.350505	-0.117736	-0.868221
N	-0.865537	-1.685950	0.342111
N	-2.237263	0.042269	-0.396841
N	-3.080664	-1.769873	0.843064
N	-4.529850	-0.072944	0.073769
C	2.918574	0.558129	-0.310925
C	2.726465	1.337961	0.827106
C	4.099734	-0.152997	-0.477768
C	3.715416	1.400077	1.794435
C	5.090759	-0.080436	0.485622
C	0.338994	-1.319866	-0.221198
C	4.895989	0.694527	1.618186
C	-2.100335	-1.102202	0.250324
C	-3.484832	0.516020	-0.470985
C	-4.264533	-1.203807	0.726372
C	-3.680877	1.782062	-1.220078
C	-5.156725	-2.982726	2.002390
H	-0.525592	0.422771	-0.912293
H	4.249824	-0.763719	-1.355951
H	3.564282	1.998657	2.681787
H	6.009229	-0.633514	0.350463
H	5.664255	0.752615	2.376731
H	-3.141516	2.594049	-0.730625
H	-3.274576	1.689791	-2.227404
H	-4.732067	2.046982	-1.282978
H	-6.153393	-3.252763	2.338283
H	-4.508932	-2.848254	2.867364
H	-4.761840	-3.776341	1.370084
H	-0.838564	-2.567977	0.838162

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	1.722966
S2	C12	1.770281
S2	N7	1.664488
S2	O3	1.448328
S2	O4	1.447252
O5	C17	1.212050
O6	C23	1.428246
O6	C21	1.310971
N7	C17	1.365243
N7	H24	1.030357
N8	C17	1.379213
N8	C19	1.368909
N8	H35	1.012307
N9	C20	1.336550
N9	C19	1.321887
N10	C19	1.325960
N10	C21	1.317419
N11	C21	1.332342
N11	C20	1.317459
C12	C13	1.392896
C12	C14	1.388768
C13	C15	1.384777
C14	C16	1.384022
C14	H25	1.080145
C15	C18	1.386585
C15	H26	1.080987
C16	C18	1.386075
C16	H27	1.080625
C18	H28	1.081202
C20	C22	1.484061
C22	H29	1.090778
C22	H30	1.090092
C22	H31	1.085882
C23	H33	1.088990
C23	H34	1.088839
C23	H32	1.085860

Solvation input


CPCM Dielectric	-0.04458595Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1897.73732632	Eh
Nuclear Repulsion	2321.19802764	Eh
Electronic Energy	-4218.93535396	Eh
One Electron Energy	-7219.12569664	Eh
Two Electron Energy	3000.19034268	Eh
Potential Energy	-3789.77710984	Eh
Kinetic Energy	1892.03978352	Eh
Virial Ratio	2.00301132
Dispersion correction	-0.017258868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74611	9.28297	-0.46314
y	-6.92445	6.24072	-0.68373
z	4.51424	-1.74900	2.76524
μ [Debye]			7.33542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73732632	Eh
Final Single Point Energy	-1897.75458518
CPCM Dielectric	-0.04458595	Eh
Nuclear Repulsion	2321.19802764	Eh
Dispersion correction	-0.017258868	Eh

Report data

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