CHLORSULFURON_13

Title:	CHLORSULFURON_13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285676
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_13
Cl	-3.097165	2.199000	-0.973773
S	-2.490431	-1.000504	-1.028976
O	-2.145045	-2.334083	-0.630277
O	-3.114207	-0.728183	-2.262608
O	0.285868	-1.758216	0.007008
O	5.244891	2.069090	0.047373
N	-0.979816	-0.210648	-1.118070
N	1.201954	0.224015	-0.567844
N	2.958068	-1.169058	0.180381
N	3.242518	1.140499	-0.246325
N	5.067614	-0.167376	0.487642
C	-3.311529	-0.215080	0.303738
C	-3.608534	1.150757	0.299971
C	-3.725339	-1.023276	1.357782
C	-4.317478	1.694573	1.354081
C	-4.441220	-0.471309	2.404610
C	0.175303	-0.611412	-0.545615
C	-4.734992	0.882289	2.398282
C	2.557247	0.024684	-0.172724
C	4.259708	-1.216455	0.511620
C	4.523705	0.984839	0.103660
C	4.809875	-2.535757	0.924639
C	6.633353	1.988651	0.406211
H	-1.011047	0.671505	-1.610622
H	-3.495820	-2.079326	1.343096
H	-4.542031	2.752118	1.351105
H	-4.770279	-1.100680	3.219552
H	-5.295350	1.319290	3.214139
H	1.048547	1.165706	-0.899612
H	4.246878	-2.914342	1.777899
H	4.680910	-3.252393	0.113074
H	5.861203	-2.450717	1.179918
H	7.153849	1.297125	-0.252544
H	6.738133	1.661212	1.438170
H	7.012987	2.997010	0.282313
H	-0.544475	-2.278454	-0.121020

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	1.727060
S2	C12	1.751348
S2	N7	1.706976
S2	O3	1.434115
S2	O4	1.408937
O5	C17	1.277801
O5	H36	0.988184
O6	C23	1.436336
O6	C21	1.303410
N7	C17	1.350043
N7	H24	1.010830
N8	C19	1.425718
N8	C17	1.323799
N8	H29	1.010141
N9	C20	1.343961
N9	C19	1.307808
N10	C21	1.337221
N10	C19	1.311509
N11	C21	1.330744
N11	C20	1.324331
C12	C13	1.397761
C12	C14	1.391197
C13	C15	1.381841
C14	C16	1.383113
C14	H25	1.080804
C15	C18	1.387256
C15	H26	1.081126
C16	C18	1.385124
C16	H27	1.080980
C18	H28	1.081940
C20	C22	1.487893
C22	H31	1.090338
C22	H30	1.090112
C22	H32	1.085214
C23	H34	1.087720
C23	H33	1.087696
C23	H35	1.084555

Total SCF energy

	Value	Units
Total Energy	-1898.05848629	Eh
Nuclear Repulsion	2261.92203602	Eh
Electronic Energy	-4159.98052230	Eh
One Electron Energy	-7075.46840167	Eh
Two Electron Energy	2915.48787936	Eh
Potential Energy	-3790.54713246	Eh
Kinetic Energy	1892.48864617	Eh
Virial Ratio	2.00294313
Dispersion correction	-0.015694639	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.97187	-20.77366	0.19820
y	-5.18895	5.49060	0.30165
z	11.86162	-10.54483	1.31679
μ [Debye]			3.47047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.05848629	Eh
Final Single Point Energy	-1898.07469843
Nuclear Repulsion	2261.92203602	Eh
Zero point vibrational energy	0.26744412	Eh
Dispersion correction	-0.015694639	Eh


Total enthalpy	-1897.78572817	Eh
Final Gibbs free energy	-1897.85552832	Eh

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