chlorsulfuron_CONF12_water

Title:	chlorsulfuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428259
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_water
Cl	1.179797	-0.115651	2.153225
S	1.683875	-1.203263	-0.862129
O	2.147557	-1.391360	-2.220084
O	1.445623	-2.362604	-0.026736
O	0.939415	1.396114	-2.055205
O	-3.440393	-1.822729	1.091654
N	0.226781	-0.406074	-0.874283
N	-1.216456	1.342496	-1.383583
N	-3.436843	1.581625	-0.924958
N	-2.273017	-0.293948	-0.120131
N	-4.566394	-0.058490	0.330799
C	2.786777	-0.080902	-0.054685
C	2.574356	0.351181	1.252984
C	3.909719	0.340993	-0.754131
C	3.484619	1.204184	1.853108
C	4.823300	1.185771	-0.147835
C	0.051905	0.807177	-1.478253
C	4.608445	1.614829	1.152266
C	-2.345605	0.851263	-0.785859
C	-4.527569	1.078947	-0.348670
C	-3.410461	-0.699343	0.416132
C	-5.787250	1.849410	-0.500899
C	-2.233942	-2.573807	1.239374
H	-0.568123	-0.811181	-0.361143
H	4.074933	0.014459	-1.770323
H	3.316780	1.546348	2.864732
H	5.696431	1.510151	-0.695587
H	5.315260	2.278306	1.630782
H	-6.105723	1.824468	-1.544584
H	-6.583215	1.439404	0.113761
H	-5.630899	2.895449	-0.240159
H	-2.501299	-3.445872	1.827660
H	-1.474798	-2.004561	1.775238
H	-1.846838	-2.900541	0.274759
H	-1.328584	2.230240	-1.857053

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	1.724286
S2	C12	1.768630
S2	N7	1.660958
S2	O4	1.448695
S2	O3	1.447212
O5	C17	1.211361
O6	C23	1.428798
O6	C21	1.311191
N7	C17	1.366506
N7	H24	1.029221
N8	C17	1.379952
N8	C19	1.368781
N8	H35	1.012342
N9	C20	1.332095
N9	C19	1.320446
N10	C19	1.326639
N10	C21	1.321250
N11	C20	1.325499
N11	C21	1.324445
C12	C13	1.393491
C12	C14	1.388603
C13	C15	1.384320
C14	C16	1.384151
C14	H25	1.080077
C15	C18	1.386648
C15	H26	1.081032
C16	C18	1.385827
C16	H27	1.080561
C18	H28	1.081095
C20	C22	1.484447
C22	H29	1.091479
C22	H31	1.089325
C22	H30	1.086035
C23	H33	1.089721
C23	H34	1.089535
C23	H32	1.085384

Solvation input


CPCM Dielectric	-0.04322752Eh
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	-1897.73718182	Eh
Nuclear Repulsion	2364.99937549	Eh
Electronic Energy	-4262.73655730	Eh
One Electron Energy	-7306.16199195	Eh
Two Electron Energy	3043.42543465	Eh
Potential Energy	-3789.77944976	Eh
Kinetic Energy	1892.04226794	Eh
Virial Ratio	2.00300993
Dispersion correction	-0.018756914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.70394	8.48317	-0.22077
y	4.52848	-2.72129	1.80719
z	-0.47480	1.95280	1.47800
μ [Debye]			5.96058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73718182	Eh
Final Single Point Energy	-1897.75593873
CPCM Dielectric	-0.04322752	Eh
Nuclear Repulsion	2364.99937549	Eh
Dispersion correction	-0.018756914	Eh

Report data

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