CHLORSULFURON_3

Title:	CHLORSULFURON_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285673
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_3
Cl	-2.516802	2.004302	-1.214431
S	-2.349367	-1.378522	-0.945152
O	-2.990137	-2.641683	-0.835656
O	-2.127125	-0.746958	-2.188650
O	0.145356	0.289443	-0.379342
O	3.892597	2.412009	-0.138883
N	-0.802437	-1.767313	-0.292434
N	1.468972	-1.516503	0.077679
N	3.736049	-1.528239	0.445763
N	2.659367	0.481811	-0.026890
N	4.955632	0.500709	0.331083
C	-3.027742	-0.281234	0.253629
C	-3.090956	1.111456	0.136496
C	-3.556890	-0.909692	1.382635
C	-3.675804	1.841821	1.164243
C	-4.129974	-0.171481	2.396125
C	0.235212	-0.911620	-0.219500
C	-4.186028	1.209987	2.282310
C	2.652407	-0.857566	0.173160
C	4.874339	-0.814225	0.517926
C	3.842224	1.136238	0.055076
C	6.123213	-1.558534	0.805292
C	2.703102	3.156155	-0.463606
H	-0.694989	-2.754761	-0.119198
H	-3.532457	-1.988984	1.442046
H	-3.734301	2.916647	1.064604
H	-4.543095	-0.671283	3.261146
H	-4.641750	1.803079	3.064348
H	1.546352	-2.514541	0.200484
H	6.917797	-0.879562	1.097519
H	5.943957	-2.312860	1.568942
H	6.424214	-2.085899	-0.103607
H	1.980185	3.089060	0.349556
H	2.277917	2.799442	-1.401803
H	3.034524	4.181568	-0.576632
H	1.735500	0.893757	-0.235159

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	1.718089
S2	C12	1.761054
S2	N7	1.723424
S2	O3	1.420617
S2	O4	1.412286
O5	C17	1.214980
O6	C23	1.440172
O6	C21	1.291414
N7	C17	1.346939
N7	H24	1.008270
N8	C17	1.405832
N8	C19	1.357878
N8	H29	1.008538
N9	C20	1.345633
N9	C19	1.303225
N10	C21	1.354306
N10	C19	1.354252
N10	H36	1.032766
N11	C20	1.330628
N11	C21	1.311394
C12	C13	1.399036
C12	C14	1.396285
C13	C15	1.389872
C14	C16	1.378602
C14	H25	1.081202
C15	C18	1.381889
C15	H26	1.081018
C16	C18	1.387281
C16	H27	1.081079
C18	H28	1.082139
C20	C22	1.481979
C22	H32	1.093075
C22	H31	1.088256
C22	H30	1.085248
C23	H33	1.090112
C23	H34	1.090064
C23	H35	1.083553

Total SCF energy

	Value	Units
Total Energy	-1898.06770762	Eh
Nuclear Repulsion	2312.04204968	Eh
Electronic Energy	-4210.10975731	Eh
One Electron Energy	-7176.38367694	Eh
Two Electron Energy	2966.27391964	Eh
Potential Energy	-3790.56641428	Eh
Kinetic Energy	1892.49870665	Eh
Virial Ratio	2.00294267
Dispersion correction	-0.016870216	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.89638	-12.51934	3.37704
y	-0.36416	0.49591	0.13175
z	10.95892	-9.02555	1.93338
μ [Debye]			9.89660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.06770762	Eh
Final Single Point Energy	-1898.0845717
Nuclear Repulsion	2312.04204968	Eh
Zero point vibrational energy	0.26710724	Eh
Dispersion correction	-0.016870216	Eh


Total enthalpy	-1897.79504675	Eh
Final Gibbs free energy	-1897.86625999	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License