chlorsulfuron_CONF14_gas

Title:	chlorsulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428287
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF14_gas
Cl	1.247922	2.366053	0.833979
S	1.758325	0.377106	-1.699662
O	1.361185	1.679058	-2.176046
O	2.290239	-0.615872	-2.597522
O	1.308322	-2.133186	-0.144824
O	-5.294348	-1.747236	1.316587
N	0.382159	-0.214919	-0.949756
N	-0.886427	-1.777786	0.224965
N	-2.214721	0.030740	-0.390225
N	-3.085674	-1.807936	0.791254
N	-4.488123	-0.006823	0.191659
C	2.901125	0.545308	-0.347279
C	2.688378	1.432535	0.703596
C	4.057435	-0.220832	-0.384702
C	3.640984	1.558468	1.702216
C	5.009744	-0.089745	0.610762
C	0.356317	-1.414756	-0.298090
C	4.800656	0.802716	1.649585
C	-2.096228	-1.149051	0.196900
C	-3.441176	0.560577	-0.367473
C	-4.249066	-1.188158	0.756925
C	-3.612839	1.885722	-1.025825
C	-5.133343	-3.011630	1.943218
H	-0.473355	0.349122	-0.987202
H	4.201807	-0.922781	-1.192991
H	3.470058	2.247964	2.517008
H	5.908890	-0.688681	0.575425
H	5.539765	0.911606	2.431861
H	-2.978306	2.629395	-0.542674
H	-3.297473	1.832132	-2.067973
H	-4.647812	2.209793	-0.976554
H	-6.114898	-3.274045	2.327325
H	-4.419356	-2.965086	2.765620
H	-4.802152	-3.771992	1.235848
H	-0.880110	-2.669301	0.698554

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721444
S2	C12	1.778545
S2	N7	1.675317
S2	O3	1.442131
S2	O4	1.440517
O5	C17	1.202475
O6	C23	1.420310
O6	C21	1.310879
N7	C17	1.365630
N7	H24	1.025402
N8	C17	1.396349
N8	C19	1.363713
N8	H35	1.009517
N9	C20	1.336202
N9	C19	1.323126
N10	C19	1.329056
N10	C21	1.318630
N11	C21	1.331250
N11	C20	1.315549
C12	C13	1.391679
C12	C14	1.387596
C13	C15	1.385842
C14	C16	1.383844
C14	H25	1.080235
C15	C18	1.385197
C15	H26	1.080975
C16	C18	1.385409
C16	H27	1.080942
C18	H28	1.081709
C20	C22	1.489599
C22	H29	1.090466
C22	H30	1.090138
C22	H31	1.085642
C23	H33	1.090087
C23	H34	1.090051
C23	H32	1.086209

Total SCF energy

	Value	Units
Total Energy	-1897.71076117	Eh
Nuclear Repulsion	2318.36589383	Eh
Electronic Energy	-4216.07665500	Eh
One Electron Energy	-7212.77808312	Eh
Two Electron Energy	2996.70142811	Eh
Potential Energy	-3789.79640547	Eh
Kinetic Energy	1892.08564430	Eh
Virial Ratio	2.00297297
Dispersion correction	-0.017205125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80130	9.27405	-0.52724
y	-6.83877	6.36913	-0.46964
z	5.68186	-3.80647	1.87539
μ [Debye]			5.09351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71076117	Eh
Final Single Point Energy	-1897.7279663
Nuclear Repulsion	2318.36589383	Eh
Dispersion correction	-0.017205125	Eh

Report data

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