CHLORSULFURON_11

Title:	CHLORSULFURON_11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285678
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_11
Cl	-1.888921	0.008861	2.022792
S	-2.419756	-0.930823	-1.086852
O	-2.160380	-2.126318	-0.343516
O	-2.824315	-0.973856	-2.439548
O	0.305699	-1.634455	0.142276
O	5.547595	1.838717	-0.253647
N	-0.907592	-0.134392	-1.106470
N	1.304451	0.234221	-0.630936
N	2.984815	-1.137751	0.294540
N	3.405784	1.065946	-0.449872
N	5.158880	-0.238539	0.452678
C	-3.472973	0.154202	-0.208573
C	-3.271888	0.515824	1.127441
C	-4.595046	0.607389	-0.898858
C	-4.199504	1.323294	1.758260
C	-5.519099	1.410092	-0.256823
C	0.237056	-0.543283	-0.511678
C	-5.319347	1.762614	1.068007
C	2.649776	0.007713	-0.218064
C	4.295310	-1.216150	0.626296
C	4.676191	0.881850	-0.087346
C	4.763084	-2.497745	1.218842
C	5.117936	3.077553	-0.825885
H	-0.865679	0.647103	-1.743961
H	-4.737320	0.315589	-1.929656
H	-4.040555	1.602168	2.790606
H	-6.393235	1.754140	-0.791550
H	-6.040051	2.388668	1.577255
H	1.195394	1.137550	-1.067337
H	5.819960	-2.443698	1.459028
H	4.184481	-2.716902	2.116450
H	4.581536	-3.310498	0.514903
H	4.350867	3.537567	-0.205316
H	4.734238	2.918856	-1.832218
H	6.005841	3.699833	-0.853508
H	-0.567353	-2.100387	0.123762

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.723735
S2	C12	1.748691
S2	N7	1.709189
S2	O3	1.431444
S2	O4	1.412553
O5	C17	1.273980
O5	H36	0.989775
O6	C23	1.430656
O6	C21	1.304835
N7	C17	1.353214
N7	H24	1.009399
N8	C19	1.425366
N8	C17	1.325921
N8	H29	1.009130
N9	C20	1.354107
N9	C19	1.298885
N10	C21	1.333885
N10	C19	1.321038
N11	C21	1.334124
N11	C20	1.315910
C12	C13	1.398620
C12	C14	1.393169
C13	C15	1.382176
C14	C16	1.382178
C14	H25	1.080710
C15	C18	1.386903
C15	H26	1.081098
C16	C18	1.385405
C16	H27	1.080933
C18	H28	1.081985
C20	C22	1.487417
C22	H32	1.090439
C22	H31	1.090189
C22	H30	1.085172
C23	H34	1.088630
C23	H33	1.088629
C23	H35	1.084606

Total SCF energy

	Value	Units
Total Energy	-1898.05628771	Eh
Nuclear Repulsion	2284.63036554	Eh
Electronic Energy	-4182.68665325	Eh
One Electron Energy	-7120.81274962	Eh
Two Electron Energy	2938.12609638	Eh
Potential Energy	-3790.53830284	Eh
Kinetic Energy	1892.48201513	Eh
Virial Ratio	2.00294548
Dispersion correction	-0.016078216	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.72994	-12.09529	-1.36535
y	7.10772	-5.17401	1.93371
z	-2.70972	2.22486	-0.48486
μ [Debye]			6.14174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.05628771	Eh
Final Single Point Energy	-1898.07239635
Nuclear Repulsion	2284.63036554	Eh
Zero point vibrational energy	0.26758262	Eh
Dispersion correction	-0.016078216	Eh


Total enthalpy	-1897.78253742	Eh
Final Gibbs free energy	-1897.85381415	Eh

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