chlorsulfuron_CONF5_water

Title:	chlorsulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428252
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_CONF5_water
Cl	0.995299	-0.195138	2.077780
S	1.775976	-1.261125	-0.888327
O	2.348642	-1.424842	-2.206856
O	1.526953	-2.428667	-0.068081
O	1.013929	1.292390	-2.157615
O	-3.365539	-1.846469	1.088478
N	0.286591	-0.530411	-1.016897
N	-1.128237	1.265319	-1.446014
N	-3.272276	1.641643	-0.775524
N	-2.192983	-0.355797	-0.167471
N	-4.401351	0.041421	0.529905
C	2.761253	-0.086094	-0.003632
C	2.424466	0.344700	1.278759
C	3.914352	0.388140	-0.615879
C	3.237264	1.249971	1.938621
C	4.731986	1.284173	0.051489
C	0.125125	0.705667	-1.580918
C	4.390740	1.713881	1.324376
C	-2.233687	0.825090	-0.769279
C	-4.335787	1.203752	-0.105156
C	-3.303312	-0.694826	0.464971
C	-5.515667	2.101962	-0.039025
C	-2.229821	-2.712426	1.065875
H	-0.499995	-0.920668	-0.481686
H	4.177761	0.062891	-1.612021
H	2.970599	1.591046	2.929411
H	5.628902	1.648308	-0.429021
H	5.020419	2.419005	1.849027
H	-6.419073	1.555452	0.216881
H	-5.346873	2.854930	0.734418
H	-5.659401	2.631611	-0.978348
H	-1.371857	-2.257306	1.560541
H	-1.966457	-3.000243	0.048704
H	-2.525445	-3.597774	1.620305
H	-1.223251	2.173722	-1.882493

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	1.724059
S2	C12	1.770354
S2	N7	1.663953
S2	O4	1.448437
S2	O3	1.446813
O5	C17	1.211113
O6	C23	1.428372
O6	C21	1.311074
N7	C17	1.368240
N7	H24	1.028333
N8	C17	1.379248
N8	C19	1.368865
N8	H35	1.012293
N9	C20	1.331239
N9	C19	1.321160
N10	C19	1.326018
N10	C21	1.322026
N11	C20	1.326128
N11	C21	1.323618
C12	C13	1.394107
C12	C14	1.389022
C13	C15	1.384043
C14	C16	1.384478
C14	H25	1.080495
C15	C18	1.386729
C15	H26	1.081253
C16	C18	1.386124
C16	H27	1.080714
C18	H28	1.081182
C20	C22	1.484342
C22	H30	1.092550
C22	H31	1.087895
C22	H29	1.086418
C23	H32	1.089922
C23	H33	1.089420
C23	H34	1.085646

Solvation input


CPCM Dielectric	-0.04312963Eh
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	-1897.73671546	Eh
Nuclear Repulsion	2376.82432262	Eh
Electronic Energy	-4274.56103808	Eh
One Electron Energy	-7329.75573438	Eh
Two Electron Energy	3055.19469630	Eh
Potential Energy	-3789.77225283	Eh
Kinetic Energy	1892.03553737	Eh
Virial Ratio	2.00301325
Dispersion correction	-0.019054459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38724	8.02792	-0.35932
y	5.30456	-3.40594	1.89862
z	0.77276	0.85266	1.62542
μ [Debye]			6.41817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73671546	Eh
Final Single Point Energy	-1897.75576992
CPCM Dielectric	-0.04312963	Eh
Nuclear Repulsion	2376.82432262	Eh
Dispersion correction	-0.019054459	Eh

Report data

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