chlorsulfuron_CONF1_water

Title:	chlorsulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428262
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_CONF1_water
Cl	0.988877	-0.153856	2.080055
S	1.758353	-1.269097	-0.870697
O	2.327789	-1.455650	-2.187693
O	1.501398	-2.424909	-0.036268
O	1.016420	1.293808	-2.139753
O	-3.364723	-1.844124	1.089332
N	0.275655	-0.527778	-1.004192
N	-1.130308	1.272316	-1.437929
N	-3.277271	1.647034	-0.769620
N	-2.198340	-0.350640	-0.166592
N	-4.408333	0.039826	0.526346
C	2.753808	-0.090872	-0.003011
C	2.421564	0.361964	1.271693
C	3.908991	0.365638	-0.623268
C	3.239917	1.273641	1.915600
C	4.732442	1.267551	0.028244
C	0.122287	0.708320	-1.569415
C	4.394805	1.720935	1.292967
C	-2.238181	0.831389	-0.765695
C	-4.342765	1.203604	-0.105923
C	-3.308782	-0.693803	0.462765
C	-5.549465	2.067877	-0.101216
C	-2.216757	-2.694761	1.080435
H	-0.519863	-0.916643	-0.479228
H	4.168620	0.023398	-1.613732
H	2.976636	1.632797	2.900119
H	5.630574	1.618947	-0.458237
H	5.028798	2.431633	1.804425
H	-6.086924	1.937596	-1.043161
H	-6.223536	1.805378	0.709336
H	-5.277786	3.118711	-0.027302
H	-1.368583	-2.224135	1.577488
H	-1.942574	-2.985438	0.066962
H	-2.503607	-3.580388	1.638573
H	-1.221178	2.183253	-1.869923

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	1.723981
S2	C12	1.769752
S2	N7	1.663060
S2	O4	1.448516
S2	O3	1.446906
O5	C17	1.211427
O6	C23	1.428807
O6	C21	1.311089
N7	C17	1.367822
N7	H24	1.029394
N8	C17	1.379991
N8	C19	1.368831
N8	H35	1.012266
N9	C20	1.331316
N9	C19	1.320985
N10	C19	1.325784
N10	C21	1.321716
N11	C20	1.326063
N11	C21	1.323354
C12	C13	1.392953
C12	C14	1.388369
C13	C15	1.384006
C14	C16	1.384192
C14	H25	1.079608
C15	C18	1.386185
C15	H26	1.080550
C16	C18	1.385309
C16	H27	1.080178
C18	H28	1.081031
C20	C22	1.484289
C22	H29	1.092289
C22	H31	1.087899
C22	H30	1.086403
C23	H32	1.089931
C23	H33	1.089402
C23	H34	1.085420

Solvation input


CPCM Dielectric	-0.04302662Eh
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	-1897.73661700	Eh
Nuclear Repulsion	2378.49966713	Eh
Electronic Energy	-4276.23628413	Eh
One Electron Energy	-7333.10753344	Eh
Two Electron Energy	3056.87124931	Eh
Potential Energy	-3789.78925317	Eh
Kinetic Energy	1892.05263617	Eh
Virial Ratio	2.00300413
Dispersion correction	-0.019124641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42285	8.03955	-0.38330
y	5.11399	-3.23474	1.87925
z	0.41734	1.09686	1.51420
μ [Debye]			6.21120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.736617	Eh
Final Single Point Energy	-1897.75574164
CPCM Dielectric	-0.04302662	Eh
Nuclear Repulsion	2378.49966713	Eh
Dispersion correction	-0.019124641	Eh

Report data

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