CHLORSULFURON_6

Title:	CHLORSULFURON_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285670
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_6
Cl	-2.952184	1.958413	-1.208685
S	-2.390838	-1.379264	-0.949257
O	-2.879925	-2.707016	-0.818317
O	-2.286926	-0.731829	-2.200025
O	-0.071905	0.562447	-0.450214
O	5.939966	-0.555743	0.553103
N	-0.788490	-1.588590	-0.352608
N	1.451809	-1.092603	-0.044671
N	2.452750	1.014482	-0.145275
N	3.711711	-0.894309	0.267911
N	4.733188	1.261485	0.152305
C	-3.146369	-0.363803	0.274546
C	-3.371386	1.012226	0.160914
C	-3.558694	-1.045217	1.421586
C	-3.995872	1.674658	1.211547
C	-4.173493	-0.373762	2.456579
C	0.147706	-0.618706	-0.303794
C	-4.389139	0.992490	2.346839
C	2.558198	-0.315605	0.029775
C	3.574478	1.789609	-0.081103
C	4.765744	-0.078890	0.322288
C	3.407272	3.248771	-0.292372
C	6.112288	-1.973413	0.748658
H	-0.566183	-2.557247	-0.184200
H	-3.410129	-2.114648	1.478263
H	-4.177507	2.735995	1.115928
H	-4.494963	-0.914532	3.335792
H	-4.878993	1.532604	3.146445
H	1.634738	-2.078256	0.062479
H	4.370534	3.739181	-0.200148
H	2.992923	3.437044	-1.284325
H	2.712428	3.658663	0.442236
H	5.798035	-2.510931	-0.142837
H	5.537087	-2.301103	1.611322
H	7.174500	-2.101545	0.921801
H	1.508939	1.372211	-0.330325

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	1.716625
S2	C12	1.760591
S2	N7	1.722593
S2	O3	1.421013
S2	O4	1.412229
O5	C17	1.210285
O6	C23	1.441432
O6	C21	1.288201
N7	C17	1.348896
N7	H24	1.008007
N8	C17	1.411527
N8	C19	1.354018
N8	H29	1.008194
N9	C20	1.364996
N9	C19	1.345694
N9	H36	1.026154
N10	C21	1.333736
N10	C19	1.312326
N11	C21	1.351503
N11	C20	1.294605
C12	C13	1.398928
C12	C14	1.396438
C13	C15	1.390190
C14	C16	1.378419
C14	H25	1.081188
C15	C18	1.381629
C15	H26	1.081004
C16	C18	1.387512
C16	H27	1.081106
C18	H28	1.082151
C20	C22	1.483828
C22	H31	1.091376
C22	H32	1.091086
C22	H30	1.084841
C23	H33	1.087402
C23	H34	1.087394
C23	H35	1.083831

Total SCF energy

	Value	Units
Total Energy	-1898.07853547	Eh
Nuclear Repulsion	2286.06319966	Eh
Electronic Energy	-4184.14173513	Eh
One Electron Energy	-7124.98742641	Eh
Two Electron Energy	2940.84569128	Eh
Potential Energy	-3790.58664447	Eh
Kinetic Energy	1892.50810899	Eh
Virial Ratio	2.00294341
Dispersion correction	-0.016332732	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.99785	-14.02090	3.97695
y	-0.91011	0.83995	-0.07015
z	11.32545	-9.30408	2.02137
μ [Debye]			11.34080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.07853547	Eh
Final Single Point Energy	-1898.09487159
Nuclear Repulsion	2286.06319966	Eh
Zero point vibrational energy	0.26767375	Eh
Dispersion correction	-0.016332732	Eh


Total enthalpy	-1897.80475253	Eh
Final Gibbs free energy	-1897.87609837	Eh

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