halosulfuron_CONF3_water

Title:	halosulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426652
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF3_water
Cl	4.397271	2.332070	0.535721
S	1.022309	-1.575348	-1.504036
O	1.431776	-2.958707	-1.561760
O	0.666293	-0.888161	-2.723490
O	1.889482	2.924025	-1.029812
O	0.203146	1.457088	-1.012963
O	0.746443	-2.324741	1.302385
O	-5.233917	0.452214	2.924815
O	-3.917502	0.793127	-1.511084
N	3.440338	-1.190379	-0.223489
N	-0.280835	-1.418396	-0.507046
N	4.258566	-0.256233	0.234669
N	-1.309415	-1.433076	1.573525
N	-3.269847	-0.503681	2.250712
N	-2.601661	-0.319043	-0.005159
C	2.304157	-0.656349	-0.701173
C	2.395101	0.722034	-0.556356
C	3.651286	0.889849	0.037932
C	3.872933	-2.576332	-0.134121
C	1.374464	1.721000	-0.892815
C	-0.216515	-1.765563	0.818671
C	-2.444034	-0.717131	1.244567
C	-4.362913	0.190962	1.965371
C	-3.704456	0.372847	-0.276874
C	0.982949	3.993744	-1.314225
C	-4.647041	0.669107	0.692080
C	-4.971504	-0.016722	4.245948
C	-2.951420	0.504826	-2.520994
H	-1.070936	-0.822295	-0.801583
H	4.808585	-2.574632	0.412903
H	3.144951	-3.170331	0.406219
H	4.039377	-2.995358	-1.121308
H	-1.237716	-1.700521	2.546456
H	0.257502	4.120962	-0.511802
H	1.594709	4.886650	-1.393309
H	0.461007	3.829162	-2.256005
H	-5.540512	1.235154	0.473362
H	-5.805451	0.329796	4.849688
H	-4.045511	0.396302	4.644306
H	-4.928478	-1.104600	4.285429
H	-3.359557	0.912604	-3.441367
H	-2.805741	-0.568166	-2.646394
H	-1.998895	0.989578	-2.311333

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	C18	1.698319
S2	C16	1.769826
S2	N11	1.648274
S2	O4	1.444313
S2	O3	1.443841
O5	C25	1.430731
O5	C20	1.315781
O6	C20	1.206678
O7	C21	1.214062
O8	C27	1.426238
O8	C23	1.321905
O9	C28	1.427007
O9	C24	1.321097
N10	C19	1.454645
N10	C16	1.343234
N10	N12	1.323644
N11	C21	1.371928
N11	H29	1.032641
N12	C18	1.311868
N13	C22	1.381358
N13	C21	1.369227
N13	H33	1.011564
N14	C23	1.326176
N14	C22	1.319036
N15	C24	1.329924
N15	C22	1.321036
C16	C17	1.388950
C17	C20	1.467255
C17	C18	1.399765
C19	H32	1.085276
C19	H31	1.083863
C19	H30	1.083828
C23	C26	1.389468
C24	C26	1.383874
C25	H36	1.089248
C25	H34	1.089193
C25	H35	1.085258
C26	H37	1.080064
C27	H40	1.089444
C27	H39	1.089376
C27	H38	1.086298
C28	H42	1.090073
C28	H43	1.089149
C28	H41	1.086253

Solvation input


CPCM Dielectric	-0.03959728Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08360243	Eh
Nuclear Repulsion	3255.22075234	Eh
Electronic Energy	-5473.30435478	Eh
One Electron Energy	-9521.65289417	Eh
Two Electron Energy	4048.34853939	Eh
Potential Energy	-4429.32440299	Eh
Kinetic Energy	2211.24080055	Eh
Virial Ratio	2.00309455
Dispersion correction	-0.024991218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.55605	19.77518	-1.78087
y	0.54242	0.89947	1.44189
z	2.40737	-1.20489	1.20248
μ [Debye]			6.57756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08360243	Eh
Final Single Point Energy	-2218.10859365
CPCM Dielectric	-0.03959728	Eh
Nuclear Repulsion	3255.22075234	Eh
Dispersion correction	-0.024991218	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License