CHLORSULFURON_10

Title:	CHLORSULFURON_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285679
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_10
Cl	2.948209	2.333670	-0.631741
S	2.396461	-0.830955	-1.179981
O	2.978887	-0.355167	-2.371492
O	2.083719	-2.216941	-0.986275
O	-0.333863	-1.790732	-0.191575
O	-5.526287	1.764728	0.283541
N	0.870883	-0.067700	-1.108355
N	-1.312264	0.225090	-0.476888
N	-2.990539	-1.283949	0.209286
N	-3.399574	1.023515	-0.101286
N	-5.149369	-0.411474	0.582331
C	3.242370	-0.247870	0.238390
C	3.516996	1.107234	0.443411
C	3.701789	-1.203705	1.138932
C	4.250191	1.492257	1.549399
C	4.441017	-0.809305	2.239448
C	-0.262824	-0.576424	-0.581421
C	4.713254	0.533991	2.439341
C	-2.652949	-0.065703	-0.088787
C	-4.295153	-1.411777	0.550073
C	-4.664495	0.786183	0.249442
C	-4.766890	-2.777543	0.903121
C	-5.094246	3.083597	-0.065054
H	0.873346	0.876794	-1.467822
H	3.489400	-2.248864	0.963658
H	4.458028	2.541380	1.707547
H	4.804986	-1.552688	2.934785
H	5.292137	0.848137	3.297740
H	-1.195786	1.199299	-0.714624
H	-5.817987	-2.760387	1.172364
H	-4.609807	-3.445799	0.055865
H	-4.173385	-3.165580	1.731203
H	-4.731648	3.105943	-1.091260
H	-4.310552	3.418572	0.612221
H	-5.975851	3.706825	0.038203
H	0.503819	-2.267448	-0.410240

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	1.727315
S2	C12	1.751378
S2	N7	1.707360
S2	O4	1.433976
S2	O3	1.409004
O5	C17	1.277329
O5	H36	0.988324
O6	C23	1.430941
O6	C21	1.304377
N7	C17	1.349723
N7	H24	1.010590
N8	C19	1.425700
N8	C17	1.324642
N8	H29	1.009539
N9	C20	1.354435
N9	C19	1.298822
N10	C21	1.333927
N10	C19	1.320606
N11	C21	1.334279
N11	C20	1.315801
C12	C13	1.397770
C12	C14	1.391281
C13	C15	1.381675
C14	C16	1.383165
C14	H25	1.080827
C15	C18	1.387335
C15	H26	1.081141
C16	C18	1.385104
C16	H27	1.081011
C18	H28	1.081962
C20	C22	1.487446
C22	H31	1.090451
C22	H32	1.090202
C22	H30	1.085169
C23	H34	1.088617
C23	H33	1.088612
C23	H35	1.084575

Total SCF energy

	Value	Units
Total Energy	-1898.05582984	Eh
Nuclear Repulsion	2269.01968179	Eh
Electronic Energy	-4167.07551164	Eh
One Electron Energy	-7089.32196572	Eh
Two Electron Energy	2922.24645409	Eh
Potential Energy	-3790.54074450	Eh
Kinetic Energy	1892.48491466	Eh
Virial Ratio	2.00294370
Dispersion correction	-0.015725967	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24529	16.00512	0.75983
y	-3.10710	3.88288	0.77577
z	9.35036	-8.31568	1.03468
μ [Debye]			3.81247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.05582984	Eh
Final Single Point Energy	-1898.07158396
Nuclear Repulsion	2269.01968179	Eh
Zero point vibrational energy	0.26748238	Eh
Dispersion correction	-0.015725967	Eh


Total enthalpy	-1897.78172358	Eh
Final Gibbs free energy	-1897.85330511	Eh

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